490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:3:1:1:	3:3:4:	B-3:C-4:H-1:H-1:	C-4:B-3:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CBHH)(H)2	C(CBHH)(BCN)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CBHH)(H)2	C(CBHH)(BCN)(H)2	B(C[6a]C[6a]2)2(CCHH)	104.6720	1.195	2	104.6720	1.428	2	104.6720	1.428	2	104.6720	1.428	2	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:4:1:1:	3:3:4:	B-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CCHH)(H)2	C(CC[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CCHH)(H)2	C(CC[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	117.7900	0.000	1	117.7900	0.000	1	116.3760	9.525	5	116.3760	9.525	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:4:1:1:	3:3:4:	B-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CCHH)(H)2	C(CN[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CCHH)(H)2	C(CN[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	117.4450	0.000	1	117.4450	0.000	1	116.3760	9.525	5	116.3760	9.525	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:4:1:1:	3:3:4:	B-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CCHH)(H)2	C(CN[6]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	119.9760	0.000	1	119.9760	0.000	1	116.3760	9.525	5	116.3760	9.525	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:4:1:1:	3:3:4:	B-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CCHH)(H)2	C(CP[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CCHH)(H)2	C(CP[5]HH)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	113.3345	1.870	2	113.3345	3.498	2	116.3760	9.525	5	116.3760	9.525	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:1:1:	4:4:4:1:	3:3:4:	B-3:C-4:H-1:H-1:	B-4:P-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(BC[6a]2)(CBHP)(H)2	C(BC[6a]2H)(PC[6a]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)	C(BC[6a]2)(CBHP)(H)2	C(BC[6a]2H)(PC[6a]2H)(CBHH)(H)	B(C[6a]C[6a]2)2(CCHH)	103.3350	0.000	1	103.3350	0.000	1	103.3350	0.000	1	103.3350	0.000	1	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:3:1:	4:4:4:1:	3:4:4:	N-3:C-4:B-3:H-1:	C-4:C-4:C-4:H-1:	N-3:C-4:C-4:	C(NC[5]C)(CCCH)(BCN)(H)	C(CBHN)(CCHH)2(H)	B(NC[5]C)(CCCH)(CCHN)	C(NC[5]C)(CCCH)(BCN)(H)	C(CBHN)(CCHH)2(H)	B(NC[5]C)(CCCH)(CCHN)	106.6225	0.059	2	106.6225	0.003	2	106.6225	0.003	2	106.6225	0.003	2	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:3:1:	4:4:4:1:	4:4:2:	N-3:C-4:B-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:O-2:	C(NC[6a]H)(CCCH)(BCO)(H)	C(CBHN)(CCHH)2(H)	B(CCCH)(CCHN)(OH)	C(NC[6a]H)(CCCH)(BCO)(H)	C(CBHN)(CCHH)2(H)	B(CCCH)(CCHN)(OH)	115.0590	0.000	1	115.0590	0.000	1	115.0590	0.000	1	115.0590	0.000	1	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:4:1:	4:1:1:1:	4:4:4:	B-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5]-4:C-4:C-4:	C(BC[5]C)(CH3)2(H)	C(CBCH)(H)3	B(C[5]C[5]2Fe)(CCCH)2	C(BC[5]C)(CH3)2(H)	C(CBCH)(H)3	B(C[5]C[5]2Fe)(CCCH)2	112.9795	6.057	4	112.9795	36.693	4	112.9795	36.693	4	112.9795	36.693	4	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:4:4:	4:1:1:1:	3:4:1:	B-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:S-1:	C(BC[5]S)(CH3)3	C(CBCC)(H)3	B(C[5]N[5]2)(CC3)(S)	C(BC[5]S)(CH3)3	C(CBCC)(H)3	B(C[5]N[5]2)(CC3)(S)	110.5897	1.155	3	110.5897	1.333	3	110.5897	1.333	3	110.6980	1.168	6	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:4:4:	4:1:1:1:	3:4:1:	B-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5]-3:C-4:Se-1:	C(BC[5]Se)(CH3)3	C(CBCC)(H)3	B(C[5]N[5]2)(CC3)(Se)	C(BC[5]Se)(CH3)3	C(CBCC)(H)3	B(C[5]N[5]2)(CC3)(Se)	110.8063	1.246	3	110.8063	1.552	3	110.8063	1.552	3	110.6980	1.168	6	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:4:4:	4:1:1:1:	3:4:3:	B-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[6a]-3:C-4:N-3:	C(BC[6a]N)(CH3)3	C(CBCC)(H)3	B(C[6a]C[6a]2)(CC3)(NBC)	C(BC[6a]N)(CH3)3	C(CBCC)(H)3	B(C[6a]C[6a]2)(CC3)(NBC)	111.7817	5.193	3	111.7817	26.963	3	111.7817	26.963	3	111.7817	26.963	3	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	3:4:4:4:	4:1:1:1:	4:4:1:	B-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B-4:C-4:Cl-1:	C(BClB)(CH3)3	C(CBCC)(H)3	B(BClCP)(CC3)(Cl)	C(BClB)(CH3)3	C(CBCC)(H)3	B(BClCP)(CC3)(Cl)	111.2013	6.211	3	111.2013	38.576	3	111.2013	38.576	3	111.2013	38.576	3	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:3:1:1:	3:4:1:1:	3:4:4:	C-4:B-3:H-1:H-1:	B-3:C-4:H-1:H-1:	N-3:C-4:C-4:	C(CBHH)(BCN)(H)2	C(BC[6a]2)(CBHH)(H)2	B(NC[6a]2)(CCHH)2	C(CBHH)(BCN)(H)2	C(BC[6a]2)(CBHH)(H)2	B(NC[6a]2)(CCHH)2	107.9855	3.570	2	107.9855	12.746	2	107.9855	12.746	2	107.9855	12.746	2	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:B-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(CH3)(BCC)(H)2	C(CBHH)(H)3	B(CCCH)(CCHH)2	C(CH3)(BCC)(H)2	C(CBHH)(H)3	B(CCCH)(CCHH)2	118.8130	1.150	2	118.8130	1.322	2	116.7028	12.351	5	116.7028	12.351	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:3:1:1:	4:1:1:1:	4:4:4:	C-4:B-3:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:C-4:C-4:	C(CH3)(BCC)(H)2	C(CBHH)(H)3	B(CCHH)3	C(CH3)(BCC)(H)2	C(CBHH)(H)3	B(CCHH)3	115.2960	4.077	3	115.2960	16.620	3	116.7028	12.351	5	116.7028	12.351	5	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:3:1:1:	4:4:1:1:	3:3:4:	C-4:B-3:H-1:H-1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:	C(CC[5]HH)(BC[6a]2)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	C(CC[5]HH)(BC[6a]2)(H)2	C(C[5]C[5]2Fe)(CBHH)(H)2	B(C[6a]C[6a]2)2(CCHH)	117.3550	0.000	1	117.3550	0.000	1	117.3550	0.000	1	117.3550	0.000	1	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:4:3:1:	3:4:4:1:	4:4:4:	C-4:C-4:B-3:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:	C(CC[6a]CH)(CCCH)(BCC)(H)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	B(CCCH)(CCHH)2	C(CC[6a]CH)(CCCH)(BCC)(H)	C(C[6a]C[6a]2)(CBCH)(CCHO)(H)	B(CCCH)(CCHH)2	105.1430	0.000	1	105.1430	0.000	1	105.1430	0.000	1	105.1430	0.000	1	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:4:3:1:	4:4:1:1:	3:4:4:	C-4:C-4:B-3:H-1:	C-4:C-4:H-1:H-1:	N-3:C-4:C-4:	C(CCHH)2(BCN)(H)	C(CBCH)(CCHH)(H)2	B(NC[5]C)(CCCH)(CCHN)	C(CCHH)2(BCN)(H)	C(CBCH)(CCHH)(H)2	B(NC[5]C)(CCCH)(CCHN)	113.5143	4.489	4	113.5143	20.153	4	113.5143	20.153	4	113.5143	20.153	4	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:4:3:1:	4:4:1:1:	4:4:2:	C-4:C-4:B-3:H-1:	C-4:C-4:H-1:H-1:	C-4:C-4:O-2:	C(CCHH)2(BCO)(H)	C(CBCH)(CCHH)(H)2	B(CCCH)(CCHN)(OH)	C(CCHH)2(BCO)(H)	C(CBCH)(CCHH)(H)2	B(CCCH)(CCHN)(OH)	109.8575	6.465	2	109.8575	41.797	2	109.8575	41.797	2	109.8575	41.797	2	111.9278	25.161	43	111.9278	25.161	43
490	490	770	0:SP3_SP2_SP3	C	C	B	4:4:3:1:	4:4:4:1:	4:4:4:	C-4:C-4:B-3:H-1:	C-4:C-4:C-4:H-1:	C-4:C-4:C-4:	C(CC[6a]CH)(CCCH)(BCC)(H)	C(CSiHH)(CBCH)(CCHH)(H)	B(CCCH)(CCHH)2	C(CC[6a]CH)(CCCH)(BCC)(H)	C(CSiHH)(CBCH)(CCHH)(H)	B(CCCH)(CCHH)2	109.2230	0.000	1	109.2230	0.000	1	109.2230	0.000	1	109.2230	0.000	1	111.9278	25.161	43	111.9278	25.161	43
490	490	778	0:SP3_SP3_SPD5	C	C	C[3,3,5,3x6]	5:4:1:1:	4:2:1:1:	6:5:5:4:1:	C[3,3,5,3x6]-5:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	B[5x3,5,5,6]-6:B[3x3,5,5,4x6]-5:B[3x3,5,5,4x6]-5:C-4:H-1:	C(C[3,3,5,3x6]B[3x3,5,5,4x6]2B[5x3,5,5,6]H)(CCHH)(H)2	C(CC[3,3,5,3x6]HH)(CN)(H)2	C[3,3,5,3x6](B[5x3,5,5,6]B[3x3,5,5,4x6]2B[5x3,5,5,6]2H)(B[3x3,5,5,4x6]B[3x3,5,3x6]B[5x3,5,5,6]2H)(B[3x3,5,5,4x6]B[5x3,5,5,6]2C[3,3,5,3x6]H)(CCHH)(H)	C(C[3,3,5,3x6]B[3x3,5,5,4x6]2B[5x3,5,5,6]H)(CCHH)(H)2	C(CC[3,3,5,3x6]HH)(CN)(H)2	C[3,3,5,3x6](B[5x3,5,5,6]B[3x3,5,5,4x6]2B[5x3,5,5,6]2H)(B[3x3,5,5,4x6]B[3x3,5,3x6]B[5x3,5,5,6]2H)(B[3x3,5,5,4x6]B[5x3,5,5,6]2C[3,3,5,3x6]H)(CCHH)(H){1|B<6>,1|H<2>,6|H<1>}	111.1970	0.000	1	111.1970	0.000	1	111.1970	0.000	1	111.1970	0.000	1	110.9590	0.113	2	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3,3,5,3x6]	5:4:1:1:	4:2:1:1:	6:6:5:4:1:	C[3,3,5,3x6]-5:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	B[5x3,5,5,6]-6:B[4x3,5,5,4x6]-6:B[3x3,5,5,4x6]-5:C-4:H-1:	C(C[3,3,5,3x6]B[3x3,5,5,4x6]B[4x3,5,5,4x6]B[5x3,5,5,6]H)(CCHH)(H)2	C(CC[3,3,5,3x6]HH)(CN)(H)2	C[3,3,5,3x6](B[5x3,5,5,6]B[3x3,5,5,4x6]B[4x3,5,5,4x6]B[5x3,5,5,6]2H)(B[4x3,5,5,4x6]B[4x3,5,3x6]B[5x3,5,5,6]2H[3]H)(B[3x3,5,5,4x6]B[5x3,5,5,6]2C[3,3,5,3x6]H)(CCHH)(H)	C(C[3,3,5,3x6]B[3x3,5,5,4x6]B[4x3,5,5,4x6]B[5x3,5,5,6]H)(CCHH)(H)2	C(CC[3,3,5,3x6]HH)(CN)(H)2	C[3,3,5,3x6](B[5x3,5,5,6]B[3x3,5,5,4x6]B[4x3,5,5,4x6]B[5x3,5,5,6]2H)(B[4x3,5,5,4x6]B[4x3,5,3x6]B[5x3,5,5,6]2H[3]H)(B[3x3,5,5,4x6]B[5x3,5,5,6]2C[3,3,5,3x6]H)(CCHH)(H){1|B<6>,1|H<2>,5|H<1>}	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	110.7210	0.000	1	110.9590	0.113	2	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3]	5:4:1:1:	4:1:1:1:	4:4:4:1:1:	C[3]-5:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[3,3]-4:C[3,3]-4:C-4:H-1:H-1:	C(C[3]C[3,3]2HH)(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2	C(C[3]C[3,3]2HH)(CH3)(H)2	C(CC[3]HH)(H)3	C[3](C[3,3]C[3,3]C[3]H)2(CCHH)(H)2{1|C<4>,2|H<1>}	84.9592	0.000	1	84.9592	0.000	1	84.9592	0.000	1	84.9592	0.000	1	99.4361	419.161	2	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3]	5:4:2:1:	4:4:4:1:	2:2:4:2:1:	C[3]-5:C-4:O-2:H-1:	C[3]-4:C-4:C-4:H-1:	H[3]-2:H[3]-2:C-4:O-2:H-1:	C(C[3]H[3]2HO)(CC[3]CH)(OC)(H)	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](H[3]H[3])2(CCHO)(OC)(H)	C(C[3]H[3]2HO)(CC[3]CH)(OC)(H)	C(C[3]C[3]O[3]H)(CC[3]HO)(CH3)(H)	C[3](H[3]H[3])2(CCHO)(OC)(H)	113.9130	0.000	1	113.9130	0.000	1	113.9130	0.000	1	113.9130	0.000	1	99.4361	419.161	2	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,3x5,12x6]	5:4:1:1:	4:3:1:1:	6:6:5:5:4:	C[3x3,3x5,12x6]-5:C-4:H-1:H-1:	C-4:N[5]-3:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:C-4:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CN[5]HH)(H)2	C(CC[3x3,3x5,12x6]HH)(N[5]C[5]2)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CCHH)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CN[5]HH)(H)2	C(CC[3x3,3x5,12x6]HH)(N[5]C[5]2)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CCHH){1|B<6>,6|H<1>}	114.3525	0.480	2	114.3525	0.231	2	114.3525	0.231	2	114.3525	0.231	2	114.1125	0.163	4	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,3x5,12x6]	5:4:1:1:	4:4:1:1:	6:6:5:5:4:	C[3x3,3x5,12x6]-5:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-5:C[3x3,3x5,12x6]-5:C-4:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCHH)(H)2	C(CC[3x3,3x5,12x6]HH)(CHHN)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CCHH)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CCHH)(H)2	C(CC[3x3,3x5,12x6]HH)(CHHN)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2H)(CCHH){1|B<6>,6|H<1>}	113.9920	0.000	1	113.9920	0.000	1	113.9920	0.000	1	113.9920	0.000	1	114.1125	0.163	4	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,3x5,12x6]	5:4:1:1:	4:4:1:1:	6:6:6:5:4:	C[3x3,3x5,12x6]-5:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	B[5x3,3x5,11x6]-6:B[5x3,3x5,11x6]-6:B[3x3,3x5,12x6]-6:C[3x3,3x5,12x6]-5:C-4:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CHHN)(H)2	C(CC[3x3,3x5,12x6]HH)(NAlCC)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2AlH)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C)(CCHH)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(CHHN)(H)2	C(CC[3x3,3x5,12x6]HH)(NAlCC)(H)2	C[3x3,3x5,12x6](B[5x3,3x5,11x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2B[5x3,5x5,5x6]H)(B[5x3,3x5,11x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]B[5x3,5x5,5x6]H)(B[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2AlH)(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C)(CCHH){1|B<6>,1|H<2>,5|H<1>}	113.7530	0.000	1	113.7530	0.000	1	113.7530	0.000	1	113.7530	0.000	1	114.1125	0.163	4	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:3:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|B<6>,1|C<4>,5|H<1>}	110.4235	1.957	2	110.4235	3.828	2	110.4235	3.828	2	110.4235	3.828	2	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:1:1:	4:3:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CHHN)(H)2	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CHHN)(H)2	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH){1|B<6>,1|C<4>,5|H<1>}	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	116.3945	10.103	2	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:1:1:	4:3:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:H-1:H-1:	C-4:N[5]-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CN[5]HH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(N[5]C[5]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CN[5]HH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(N[5]C[5]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH){1|Rh<6>,1|B<6>,5|H<1>}	118.6420	0.000	1	118.6420	0.000	1	118.6420	0.000	1	116.3945	10.103	2	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:1:1:	4:4:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH){1|B<6>,1|C<3>,5|H<1>}	116.7810	1.621	8	116.7810	2.626	8	116.7810	2.626	8	116.7810	2.626	8	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:1:1:	4:4:4:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(CH3)2(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCCH)(H)2	C(CC[3x3,4,3x5,14x6]HH)(CH3)2(H)	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCHH){1|B<6>,1|C<3>,5|H<1>}	117.6250	1.366	4	117.6250	1.867	4	117.6250	1.867	4	117.6250	1.867	4	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:1:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)2(H)	C(CC[3x3,4,3x5,14x6]CH)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)2(H)	C(CC[3x3,4,3x5,14x6]CH)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH){1|B<6>,1|C<3>,2|O<2>,3|H<1>}	112.6912	0.953	4	112.6912	0.908	4	112.6912	0.908	4	112.6912	0.908	4	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:1:	4:3:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:H-1:	C-4:N-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CHHN)(H)	C(CC[3x3,4,3x5,14x6]CH)(NZrN)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CHHN)(H)	C(CC[3x3,4,3x5,14x6]CH)(NZrN)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH){1|Zr<13>,1|B<6>,5|H<1>}	113.7150	0.000	1	113.7150	0.000	1	113.7150	0.000	1	112.0070	5.835	2	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:1:	4:3:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:H-1:	C-4:P-3:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CZrHH)(CHHP)(H)	C(CC[3x3,4,3x5,14x6]CH)(PC[6a]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CZrHH)(CHHP)(H)	C(CC[3x3,4,3x5,14x6]CH)(PC[6a]2)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH){1|Zr<12>,1|B<6>,5|H<1>}	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	112.0070	5.835	2	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:1:	4:4:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CHHN)(H)	C(CC[3x3,4,3x5,14x6]CH)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCHH)(CHHN)(H)	C(CC[3x3,4,3x5,14x6]CH)(CCHH)(H)2	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CCCH){1|Zr<13>,1|B<6>,5|H<1>}	112.1040	0.000	1	112.1040	0.000	1	112.1040	0.000	1	112.1040	0.000	1	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)3	C(CC[3x3,4,3x5,14x6]CC)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC3)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)3	C(CC[3x3,4,3x5,14x6]CC)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC3){1|B<3>,1|B<6>,5|H<1>}	110.6910	1.766	6	110.8090	3.460	9	110.8090	3.460	9	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)3	C(CC[3x3,4,3x5,14x6]CC)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC3)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CH3)3	C(CC[3x3,4,3x5,14x6]CC)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC3){1|B<6>,1|C<4>,2|C<3>,3|H<1>}	111.0450	2.433	3	110.8090	3.460	9	110.8090	3.460	9	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[4]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2H)(CH3)2	C(CC[3x3,4,3x5,14x6]C[4]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[4]C[4]2H)(CH3)2	C(CC[3x3,4,3x5,14x6]C[4]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[4]CC){1|B<6>,1|C<3>,5|H<1>}	110.4292	0.674	4	110.4292	0.454	4	110.4292	0.454	4	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5,6]C[5]Yb)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5,6]C[5]Yb)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Yb<12>,1|B<6>,5|H<1>}	111.0212	1.929	4	111.0212	3.721	4	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Fe)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Fe)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|B<6>,1|C<4>,5|H<1>}	111.6190	1.223	4	111.6190	1.495	4	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ru<10>,1|B<6>,5|H<1>}	111.5120	0.660	8	111.5576	0.354	10	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ru<8>,1|B<6>,5|H<1>}	111.7400	0.238	2	111.5576	0.354	10	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ta<11>,1|B<6>,5|H<1>}	111.2695	0.616	4	111.4112	0.250	8	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ta<12>,1|B<6>,5|H<1>}	111.5300	0.621	2	111.4112	0.250	8	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ta)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ta<9>,1|B<6>,5|H<1>}	111.5760	0.242	2	111.4112	0.250	8	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ti)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Ti)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Ti<10>,1|B<6>,5|H<1>}	111.3930	0.841	6	111.3930	0.708	6	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Zr)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Zr)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Zr<10>,1|B<6>,5|H<1>}	110.8897	0.350	4	111.0336	0.350	8	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:B[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Zr)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5]C[5]2Zr)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)2(B[4x3,4,5x5,21x6]C[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)2(CC[5]CC){1|Zr<12>,1|B<6>,5|H<1>}	111.1775	0.800	4	111.0336	0.350	8	111.3513	0.733	40	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[3x3,4,3x5,14x6]	5:4:4:4:	4:1:1:1:	6:6:6:6:4:	C[3x3,4,3x5,14x6]-5:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5x3,4x5,17x6]-6:B[5x3,4x5,17x6]-6:B[4x3,4,5x5,21x6]-6:C[4x3,4,5x5,21x6]-6:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]C[4x3,4,5x5,21x6]B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]C[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]B[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(C[4x3,4,5x5,21x6]B[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(CC[5]CC)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]C[4x3,4,5x5,21x6]B[5x3,4x5,17x6]2)(C[5]C[5]2Ru)(CH3)2	C(CC[3x3,4,3x5,14x6]C[5]C)(H)3	C[3x3,4,3x5,14x6](B[5x3,4x5,17x6]B[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[5x3,4x5,17x6]C[4x3,4,5x5,21x6]B[5x3,4x5,17x6]B[5x3,4x5,19x6]B[5x3,5x5,14x6]H)(B[4x3,4,5x5,21x6]B[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(C[4x3,4,5x5,21x6]B[3x3,4,3x5,14x6]B[5x3,4x5,17x6]2B[5x3,4x5,19x6]H)(CC[5]CC){1|Ru<8>,1|B<6>,5|H<1>}	111.5320	0.891	2	111.5320	0.794	2	111.5320	0.794	2	111.2021	1.172	55	112.3254	6.383	78	112.1155	14.486	88
490	490	778	0:SP3_SP3_SPD5	C	C	C[4x3,4x5,4x6]	5:4:1:1:	4:3:1:1:	6:6:6:6:4:	C[4x3,4x5,4x6]-5:C-4:H-1:H-1:	C-4:C[6a]-3:H-1:H-1:	B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:B[5x3,4,9x5,6,6]-6:C-4:	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CC[6a]HH)(H)2	C(CC[4x3,4x5,4x6]HH)(C[6a]C[6a]2)(H)2	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CCHH)	C(C[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(CC[6a]HH)(H)2	C(CC[4x3,4x5,4x6]HH)(C[6a]C[6a]2)(H)2	C[4x3,4x5,4x6](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4H)4(CCHH){1|B<5>,4|H<1>}	113.7715	0.028	2	113.7715	0.001	2	113.7715	0.001	2	113.7715	0.001	2	113.7715	0.001	2	112.1155	14.486	88
490	490	786	0:SP3_SP3_SP3	C	C	B[5,5]	4:4:1:1:	3:4:1:1:	4:2:2:4:	B[5,5]-4:C-4:H-1:I-1:	C[6a]-3:C-4:F-1:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-4:	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCHI)	C(B[5,5]N[5,5]O[5]2)(CC[6a]FH)(H)(I)	C(C[6a]C[6a]2)(CB[5,5]HI)(F)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCHI){2|O<1>,4|H<1>}	113.7460	0.035	2	113.7460	0.001	2	113.7460	0.001	2	113.7460	0.001	2	114.1336	1.277	5	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5,5]	4:4:1:1:	3:4:2:1:	4:2:2:4:	B[5,5]-4:C-4:Br-1:H-1:	C[6a]-3:C-4:O-2:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-4:	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CBrCH)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(Br)(H)	C(C[6a]C[6a]2)(CB[5,5]BrH)(OH)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CBrCH){2|O<1>,4|H<1>}	114.0990	0.000	1	114.0990	0.000	1	114.0990	0.000	1	113.5705	0.559	2	114.1336	1.277	5	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5,5]	4:4:1:1:	3:4:2:1:	4:2:2:4:	B[5,5]-4:C-4:H-1:I-1:	C[6a]-3:C-4:O-2:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-4:	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(H)(I)	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCHI)	C(B[5,5]N[5,5]O[5]2)(CC[6a]HO)(H)(I)	C(C[6a]C[6a]2)(CB[5,5]HI)(OH)(H)	B[5,5](N[5,5]C[5]2C)(O[5]C[5])2(CCHI){2|O<1>,4|H<1>}	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.5705	0.559	2	114.1336	1.277	5	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5,5]	4:4:1:1:	4:3:1:1:	4:2:2:4:	B[5,5]-4:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5,5]-4:O[5]-2:O[5]-2:C-4:	C(B[5,5]N[5,5]O[5]2)(CCHH)(H)2	C(CB[5,5]HH)(COO)(H)2	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCHH)	C(B[5,5]N[5,5]O[5]2)(CCHH)(H)2	C(CB[5,5]HH)(COO)(H)2	B[5,5](N[5,5]C[5]2H)(O[5]C[5])2(CCHH){8|H<1>}	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	116.0350	0.000	1	114.1336	1.277	5	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:N[5,6]-3:C-4:C-4:	C(B[5]C[5,6a]N[5,6]C)(CH3)(H)2	C(CB[5]HH)(H)3	B[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(CCHH)2	C(B[5]C[5,6a]N[5,6]C)(CH3)(H)2	C(CB[5]HH)(H)3	B[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(CCHH)2{1|H<1>,1|N<3>,4|C<3>}	115.3450	0.554	2	115.3450	0.307	2	115.8307	0.519	4	115.8307	0.519	4	114.0317	14.251	7	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[5]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5,6a]-3:N[5,6]-3:C-4:C-4:	C(B[5]C[5,6a]N[5,6]C)(CH3)(H)2	C(CB[5]HH)(H)3	B[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CCHH)2	C(B[5]C[5,6a]N[5,6]C)(CH3)(H)2	C(CB[5]HH)(H)3	B[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(CCHH)2{1|H<1>,5|C<3>}	116.3165	0.554	2	116.3165	0.307	2	115.8307	0.519	4	115.8307	0.519	4	114.0317	14.251	7	114.0742	8.241	12
490	490	786	0:SP3_SP3_SP3	C	C	B[5]	4:4:4:4:	4:1:1:1:	3:4:4:1:	B[5]-4:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:Cl-1:	C(B[5]C[5,5]C[5]Cl)(CH3)3	C(CB[5]CC)(H)3	B[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CC3)(Cl)	C(B[5]C[5,5]C[5]Cl)(CH3)3	C(CB[5]CC)(H)3	B[5](C[5,5]N[5,5]N[5])(C[5]C[5]HH)(CC3)(Cl){2|C<3>,3|C<4>}	111.6330	5.184	3	111.6330	26.870	3	111.6330	26.870	3	111.6330	26.870	3	114.0317	14.251	7	114.0742	8.241	12
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:3:4:1:	4:1:1:1:	4:	C-3:C-3:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CC[6a]N)2(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	107.3245	0.794	2	107.3245	0.631	2	107.3245	0.631	2	107.3245	0.631	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	3:4:1:1:	4:	C[6a]-3:C-4:Cl-1:Cl-1:	C[6a]-3:C-4:Cl-1:Cl-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	Cl(CC[6a]ClC)	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	C(C[6a]C[6a]2)(CC[6a]Cl2)(Cl)2	Cl(CC[6a]ClC)	107.3440	0.482	2	107.3440	0.233	2	107.3440	0.233	2	107.3440	0.233	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	3:4:3:3:	4:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C-4:	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]CC)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(COO)2	Cl(CC[6a]CH)	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	108.5170	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	3:4:4:1:	4:	C-3:C-4:Cl-1:H-1:	N-3:C-4:C-4:H-1:	C-4:	C(CC[6a]O)(CCHN)(Cl)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	Cl(CCCH)	C(CC[6a]O)(CCHN)(Cl)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	Cl(CCCH)	109.1340	0.000	1	109.1340	0.000	1	109.1340	0.000	1	109.5397	0.751	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	3:4:4:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6a]CH)(Cl)(H)	C(C[6a]C[6a]2)(CC[6a]ClH)(CCHH)(H)	Cl(CC[6a]CH)	109.7425	1.121	2	109.7425	1.256	2	109.7425	1.256	2	109.5397	0.751	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:1:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(Cl)(H)	C(CC[6a]ClH)(H)3	Cl(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(CH3)(Cl)(H)	C(CC[6a]ClH)(H)3	Cl(CC[6a]CH)	109.0000	0.000	1	109.0000	0.000	1	109.0000	0.000	1	109.0000	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:Cl-1:H-1:	C-4:	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CCO)(Cl)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CCO)(Cl)(H)	Cl(CC[6a]CH)	105.8620	0.000	1	105.8620	0.000	1	105.8620	0.000	1	106.7260	0.789	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(CC[6a]ClH)(COO)(H)2	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCHH)(Cl)(H)	C(CC[6a]ClH)(COO)(H)2	Cl(CC[6a]CH)	107.6370	0.000	1	107.6370	0.000	1	107.6370	0.000	1	106.7260	0.789	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CHHN)(Cl)(H)	C(CC[6a]ClH)(NHS)(H)2	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CHHN)(Cl)(H)	C(CC[6a]ClH)(NHS)(H)2	Cl(CC[6a]CH)	106.6790	0.000	1	106.6790	0.000	1	106.6790	0.000	1	106.7260	0.789	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:2:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:N-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CN[5]O)(NS)(H)	Cl(CC[6a]CH)	107.8730	0.000	1	107.8730	0.000	1	107.8730	0.000	1	107.8730	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:2:2:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:O-2:O-2:	C-4:	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CC[6a]ClH)(CNO)(OH)2	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCOO)(Cl)(H)	C(CC[6a]ClH)(CNO)(OH)2	Cl(CC[6a]CH)	109.0350	0.000	1	109.0350	0.000	1	109.0350	0.000	1	109.0350	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:3:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	Cl(CC[6a]CH)	107.4490	0.266	2	107.4490	0.071	2	107.4490	0.071	2	107.4490	0.071	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:3:3:2:	4:	C-3:C-4:Cl-1:Cl-1:	C-4:C-3:C-3:O-2:	C-4:	C(CC[5a]O)(CCCO)(Cl)2	C(CCl2C)(COO)2(OH)	Cl(CClCC)	C(CC[5a]O)(CCCO)(Cl)2	C(CCl2C)(COO)2(OH)	Cl(CClCC)	109.6160	0.867	2	109.6160	0.752	2	109.6160	0.752	2	109.6160	0.752	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[6a]O)(CCHH)(Cl)2	C(CC[6a]CO)(CCl2C)(H)2	Cl(CClCC)	C(CC[6a]O)(CCHH)(Cl)2	C(CC[6a]CO)(CCl2C)(H)2	Cl(CClCC)	112.3305	2.109	2	112.3305	4.449	2	112.3305	4.449	2	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C-3:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CC[6a]O)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	C(CC[6a]O)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	110.4670	0.000	1	110.4670	0.000	1	110.4670	0.000	1	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Br)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CBrCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Br)(H)	Cl(CC[6a]CH)	105.7950	0.000	1	105.7950	0.000	1	105.7950	0.000	1	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Cl)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	C(CC[6a]ClH)(CHHO)(Cl)(H)	Cl(CC[6a]CH)	107.3625	0.637	2	107.3625	0.406	2	107.3625	0.406	2	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:P-4:Cl-1:H-1:	C-4:	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	Cl(CC[6a]CH)	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	Cl(CC[6a]CH)	111.3940	0.000	1	111.3940	0.000	1	111.3940	0.000	1	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:1:1:	4:	N[5]-3:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(N[5]C[5]2)(CCHH)(Cl)(H)	C(CN[5]ClH)(CClCC)(H)2	Cl(CN[5]CH)	C(N[5]C[5]2)(CCHH)(Cl)(H)	C(CN[5]ClH)(CClCC)(H)2	Cl(CN[5]CH)	107.7900	0.000	1	107.7900	0.000	1	107.7900	0.000	1	109.2454	6.483	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:N-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CH3)(NC)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCHN)(Cl)(H)	C(CC[6a]ClH)(CH3)(NC)(H)	Cl(CC[6a]CH)	109.4175	1.063	2	109.4175	1.130	2	109.4175	1.130	2	109.0120	1.231	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(C[6a]C[6a]2)(CCHO)(Cl)(H)	C(CC[6a]ClH)(CCHH)(OP)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCHO)(Cl)(H)	C(CC[6a]ClH)(CCHH)(OP)(H)	Cl(CC[6a]CH)	109.5830	0.000	1	109.5830	0.000	1	109.5830	0.000	1	109.0120	1.231	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:2:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CC[6]HO)(Cl)(H)	C(C[6]C[6]O[6]H)(CC[6a]ClH)(OH)(H)	Cl(CC[6a]CH)	107.6300	0.000	1	107.6300	0.000	1	107.6300	0.000	1	109.0120	1.231	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	3:4:1:1:	4:4:3:1:	4:	C[6a]-3:C-4:Cl-1:H-1:	C-4:C-4:C-3:H-1:	C-4:	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CC[6a]ClH)(CCHH)(CCO)(H)	Cl(CC[6a]CH)	C(C[6a]C[6a]2)(CCCH)(Cl)(H)	C(CC[6a]ClH)(CCHH)(CCO)(H)	Cl(CC[6a]CH)	108.1070	0.000	1	108.1070	0.000	1	108.1070	0.000	1	108.1070	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	2:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(OC[6,6])(CClHH)(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(OC[6,6])(CClHH)(H)2	Cl(CCHH)	112.7120	0.000	1	112.7120	0.000	1	112.1036	2.938	9	112.1036	2.938	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	2:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	O-2:C-4:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(OC[6a])(CClHH)(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(OC[6a])(CClHH)(H)2	Cl(CCHH)	112.0275	1.816	8	112.0275	3.299	8	112.1036	2.938	9	112.1036	2.938	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	2:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	O-2:C-4:O-2:H-1:	C-4:	C(CHOO)(Cl)3	C(ON[6])(CCl3)(OH)(H)	Cl(CCl2C)	C(CHOO)(Cl)3	C(ON[6])(CCl3)(OH)(H)	Cl(CCl2C)	110.2268	1.660	6	110.2268	2.755	6	110.2268	2.755	6	110.2268	2.755	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:2:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	N-3:N-2:C-4:H-1:	C-4:	C(CHNN)(Cl)3	C(NC[6a]H)(NC[6a])(CCl3)(H)	Cl(CCl2C)	C(CHNN)(Cl)3	C(NC[6a]H)(NC[6a])(CCl3)(H)	Cl(CCl2C)	110.5137	0.959	3	110.5137	0.919	3	110.5137	0.919	3	110.5137	0.919	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[5a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[5a]C[6a]H)(Cl)3	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	Cl(CCl2C)	C(CC[5a]C[6a]H)(Cl)3	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	Cl(CCl2C)	110.8653	2.796	6	110.8653	7.815	6	110.8653	7.815	6	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	Cl(CCl2C)	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[5a]O)(CCl3)(H)	Cl(CCl2C)	110.7607	2.058	3	110.7607	4.234	3	111.0201	6.177	9	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-3:C-4:H-1:	C-4:	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	Cl(CCl2C)	C(CC[6a]CH)(Cl)3	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	Cl(CCl2C)	111.1498	2.851	6	111.1498	8.128	6	111.0201	6.177	9	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]2H)(Cl)3	C(C[6a]C[6a]2)2(CCl3)(H)	Cl(CCl2C)	C(CC[6a]2H)(Cl)3	C(C[6a]C[6a]2)2(CCl3)(H)	Cl(CCl2C)	111.0876	1.625	36	111.0876	2.641	36	111.0876	2.641	36	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	N-3:N-3:C-4:H-1:	C-4:	C(CHNN)(Cl)3	C(NC[6a]H)2(CCl3)(H)	Cl(CCl2C)	C(CHNN)(Cl)3	C(NC[6a]H)2(CCl3)(H)	Cl(CCl2C)	110.4531	0.752	9	110.4531	0.565	9	110.4531	0.565	9	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C-4:	C(CC[6a]2H)(Cl)2(H)	C(C[6a]C[6a]2)2(CCl2H)(H)	Cl(CClCH)	C(CC[6a]2H)(Cl)2(H)	C(C[6a]C[6a]2)2(CCl2H)(H)	Cl(CClCH)	110.4045	0.395	2	110.4045	0.156	2	110.4045	0.156	2	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:3:4:1:	4:	C-4:Cl-1:Cl-1:H-1:	N-3:N-3:C-4:H-1:	C-4:	C(CHNN)(Cl)2(H)	C(NC[5]C)2(CCl2H)(H)	Cl(CClCH)	C(CHNN)(Cl)2(H)	C(NC[5]C)2(CCl2H)(H)	Cl(CClCH)	110.9765	0.638	4	110.9765	0.408	4	110.9765	0.408	4	110.9442	2.930	66	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6]-3:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(Cl)3	C(C[6]C[6]2)(CCl3)(H)2	Cl(CCl2C)	C(CC[6]HH)(Cl)3	C(C[6]C[6]2)(CCl3)(H)2	Cl(CCl2C)	111.0380	1.691	3	111.0380	2.860	3	111.0380	2.860	3	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[4]-3:C-4:H-1:H-1:	C-4:	C(CC[4]HH)(Cl)(H)2	C(C[4]C[4,6]C[4])(CClHH)(H)2	Cl(CCHH)	C(CC[4]HH)(Cl)(H)2	C(C[4]C[4,6]C[4])(CClHH)(H)2	Cl(CCHH)	111.6285	0.006	2	111.6285	0.000	2	111.6285	0.000	2	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(Cl)(H)2	C(C[5]C[5]2)(CClHH)(H)2	Cl(CCHH)	C(CC[5]HH)(Cl)(H)2	C(C[5]C[5]2)(CClHH)(H)2	Cl(CCHH)	110.9650	0.000	1	110.9650	0.000	1	110.9650	0.000	1	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[6]-3:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2)(CClHH)(H)2	Cl(CCHH)	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2)(CClHH)(H)2	Cl(CCHH)	111.4017	1.195	3	111.4017	1.428	3	111.4017	1.428	3	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[5a,6a]C[6a])(CClHH)(H)2	Cl(CCHH)	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[5a,6a]C[6a])(CClHH)(H)2	Cl(CCHH)	114.5170	0.000	1	114.5170	0.000	1	111.4466	1.895	9	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[6a,6a]C[6a])(CClHH)(H)2	Cl(CCHH)	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[6a,6a]C[6a])(CClHH)(H)2	Cl(CCHH)	110.7470	1.048	4	110.7470	1.099	4	111.4466	1.895	9	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(H)2	Cl(CCHH)	C(CC[6a]HH)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(H)2	Cl(CCHH)	111.3785	0.390	4	111.3785	0.152	4	111.4466	1.895	9	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(NC[6]H)(CClHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(NC[6]H)(CClHH)(H)2	Cl(CCHH)	110.3510	0.000	1	110.3510	0.000	1	110.1574	5.062	30	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(NC[6a]C)(CClHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(NC[6a]C)(CClHH)(H)2	Cl(CCHH)	109.6978	2.788	17	109.6978	7.775	17	110.1574	5.062	30	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(NC[6a]H)(CClHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(NC[6a]H)(CClHH)(H)2	Cl(CCHH)	111.7593	0.494	4	111.7593	0.244	4	110.1574	5.062	30	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(NP[5]C)(CClHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(NP[5]C)(CClHH)(H)2	Cl(CCHH)	110.5182	0.877	4	110.5182	0.770	4	110.1574	5.062	30	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N-3:C-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(NP[6]C)(CClHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(NP[6]C)(CClHH)(H)2	Cl(CCHH)	110.0998	1.281	4	110.0998	1.642	4	110.1574	5.062	30	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Cl)(H)2	C(N[5]C[3,5]C[5])(CClHH)(H)2	Cl(CCHH)	C(CN[5]HH)(Cl)(H)2	C(N[5]C[3,5]C[5])(CClHH)(H)2	Cl(CCHH)	111.1270	0.000	1	111.1270	0.000	1	111.1340	0.063	3	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Cl)(H)2	C(N[5]C[5]2)(CClHH)(H)2	Cl(CCHH)	C(CN[5]HH)(Cl)(H)2	C(N[5]C[5]2)(CClHH)(H)2	Cl(CCHH)	110.8860	0.000	1	110.8860	0.000	1	111.1340	0.063	3	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Cl)(H)2	C(N[5]P[5,6]C[5])(CClHH)(H)2	Cl(CCHH)	C(CN[5]HH)(Cl)(H)2	C(N[5]P[5,6]C[5])(CClHH)(H)2	Cl(CCHH)	111.3890	0.000	1	111.3890	0.000	1	111.1340	0.063	3	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]2)(CClHH)(H)2	Cl(CCHH)	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]2)(CClHH)(H)2	Cl(CCHH)	112.0600	0.000	1	112.0600	0.000	1	111.3447	1.383	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	Cl(CCHH)	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	Cl(CCHH)	111.7675	0.897	2	111.7675	0.805	2	111.3447	1.383	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	Cl(CCHH)	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	Cl(CCHH)	110.5500	1.994	2	110.5500	3.976	2	111.3447	1.383	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C-4:	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a]2)(CClHH)(H)2	Cl(CCHH)	C(CN[5a]HH)(Cl)(H)2	C(N[5a]C[5a]2)(CClHH)(H)2	Cl(CCHH)	111.3730	0.000	1	111.3730	0.000	1	111.3447	1.383	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(H)2	Cl(CCHH)	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(H)2	Cl(CCHH)	111.5822	2.643	5	111.5822	6.985	5	109.7457	8.082	10	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]N[6])(CClHH)(H)2	Cl(CCHH)	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]N[6])(CClHH)(H)2	Cl(CCHH)	109.7490	0.000	1	109.7490	0.000	1	109.7457	8.082	10	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]P[6])(CClHH)(H)2	Cl(CCHH)	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]P[6])(CClHH)(H)2	Cl(CCHH)	107.4493	1.510	4	107.4493	2.280	4	109.7457	8.082	10	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a,6a]2)(CClHH)(H)2	Cl(CCHH)	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a,6a]2)(CClHH)(H)2	Cl(CCHH)	107.7610	0.000	1	107.7610	0.000	1	110.9693	3.303	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a]2)(CClHH)(H)2	Cl(CCHH)	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a]2)(CClHH)(H)2	Cl(CCHH)	111.3935	1.985	2	111.3935	3.940	2	110.9693	3.303	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C-4:	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a]N[6a])(CClHH)(H)2	Cl(CCHH)	C(CN[6a]HH)(Cl)(H)2	C(N[6a]C[6a]N[6a])(CClHH)(H)2	Cl(CCHH)	111.7560	0.183	3	111.7560	0.033	3	110.9693	3.303	6	110.6031	4.114	73	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:N-2:H-1:	C-4:	C(CC[6a]HN)(Cl)3	C(C[6a]C[6a]2)(CCl3)(NS)(H)	Cl(CCl2C)	C(CC[6a]HN)(Cl)3	C(C[6a]C[6a]2)(CCl3)(NS)(H)	Cl(CCl2C)	110.3427	1.039	3	110.3427	1.079	3	110.3427	1.079	3	110.2152	1.665	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(Cl)3	C(C[6a]C[6a]2)(CCl3)(OC)(H)	Cl(CCl2C)	C(CC[6a]HO)(Cl)3	C(C[6a]C[6a]2)(CCl3)(OC)(H)	Cl(CCl2C)	110.4527	1.713	3	110.4527	2.936	3	110.1515	2.217	6	110.2152	1.665	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(Cl)3	C(C[6a]C[6a]2)(CCl3)(OS)(H)	Cl(CCl2C)	C(CC[6a]HO)(Cl)3	C(C[6a]C[6a]2)(CCl3)(OS)(H)	Cl(CCl2C)	109.8503	1.528	3	109.8503	2.335	3	110.1515	2.217	6	110.2152	1.665	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:3:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(Cl)3	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	Cl(CCl2C)	C(CC[6a]HN)(Cl)3	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	Cl(CCl2C)	110.5133	1.399	3	110.5133	1.957	3	110.5133	1.957	3	110.9188	1.532	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	Cl(CCHH)	C(CC[6a]HN)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	Cl(CCHH)	112.2270	0.000	1	112.2270	0.000	1	111.5270	0.980	2	110.9188	1.532	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NPdC)(H)	Cl(CCHH)	C(CC[6a]HN)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(NPdC)(H)	Cl(CCHH)	110.8270	0.000	1	110.8270	0.000	1	111.5270	0.980	2	110.9188	1.532	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-3:C-4:C-4:H-1:	C-4:	C(CCCH)(Cl)3	C(CN[5]O)(CCl3)(CH3)(H)	Cl(CCl2C)	C(CCCH)(Cl)3	C(CN[5]O)(CCl3)(CH3)(H)	Cl(CCl2C)	110.8353	2.913	3	110.8353	8.483	3	110.8353	8.483	3	111.5676	2.298	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[5]-3:C-4:C-4:H-1:	C-4:	C(CC[5]CH)(Cl)3	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	Cl(CCl2C)	C(CC[5]CH)(Cl)3	C(C[5]C[5,6a]C[5])(CCHH)(CCl3)(H)	Cl(CCl2C)	111.3237	0.886	3	111.3237	0.785	3	111.3237	0.785	3	111.5676	2.298	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:1:	4:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(Cl)2(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	Cl(CClCH)	C(CC[6a]CH)(Cl)2(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	Cl(CClCH)	112.2387	0.924	8	112.2387	0.854	8	112.2387	0.854	8	111.5676	2.298	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:1:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:C-4:H-1:	C-4:	C(CN[5a]CH)(Cl)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	Cl(CCHH)	C(CN[5a]CH)(Cl)(H)2	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	Cl(CCHH)	109.4560	0.000	1	109.4560	0.000	1	109.4560	0.000	1	111.5676	2.298	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:1:	4:	C-4:Cl-1:H-1:H-1:	N[6]-3:C-4:C-4:H-1:	C-4:	C(CN[6]CH)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(CCCH)(H)	Cl(CCHH)	C(CN[6]CH)(Cl)(H)2	C(N[6]C[6]2)(CClHH)(CCCH)(H)	Cl(CCHH)	111.2390	0.000	1	111.2390	0.000	1	111.2390	0.000	1	111.5676	2.298	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:2:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Cl)3	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	Cl(CCl2C)	C(CC[6a]CO)(Cl)3	C(C[6a]C[6a]2)(CCHH)(CCl3)(OH)	Cl(CCl2C)	111.0152	0.716	6	111.0152	0.512	6	111.0152	0.512	6	111.1061	0.598	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:2:	4:	C-4:Cl-1:Cl-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C-4:	C(CC[6a]CO)(Cl)2(H)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	Cl(CClCH)	C(CC[6a]CO)(Cl)2(H)	C(C[6a]C[6a]2)(CCl2H)(CCHH)(OH)	Cl(CClCH)	111.3790	1.195	2	111.3790	1.428	2	111.3790	1.428	2	111.1061	0.598	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CH3)2	Cl(CCHH)	C(CC[6a]CC)(Cl)(H)2	C(C[6a]C[6a]2)(CClHH)(CH3)2	Cl(CCHH)	112.9110	0.000	1	112.9110	0.000	1	113.0210	0.024	2	113.0517	0.015	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	C[6a]-3:C-4:C-4:C-4:	C-4:	C(CC[6a]CC)(Cl)(H)2	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	Cl(CCHH)	C(CC[6a]CC)(Cl)(H)2	C(C[6a]C[6a]N[6a])(CClHH)(CHHN)(CH3)	Cl(CCHH)	113.1310	0.000	1	113.1310	0.000	1	113.0210	0.024	2	113.0517	0.015	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	3:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	N[5a]-3:C-4:C-4:C-4:	C-4:	C(CN[5a]CC)(Cl)(H)2	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	Cl(CCHH)	C(CN[5a]CC)(Cl)(H)2	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	Cl(CCHH)	113.1130	0.000	1	113.1130	0.000	1	113.1130	0.000	1	113.0517	0.015	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:Cl-1:Cl-1:Cl-1:	C-4:	C(CCl3)(Cl)3	C(CCl3)(Cl)3	Cl(CCl2C)	C(CCl3)(Cl)3	C(CCl3)(Cl)3	Cl(CCl2C)	109.2095	0.455	24	109.2095	0.207	24	109.2095	0.207	24	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:Cl-1:Cl-1:H-1:	C-4:	C(CCl2H)(Cl)3	C(CCl3)(Cl)2(H)	Cl(CCl2C)	C(CCl2H)(Cl)3	C(CCl3)(Cl)2(H)	Cl(CCl2C)	108.2284	3.185	14	108.2284	10.146	14	108.2284	10.146	14	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(Cl)3	C(CCl3)(Cl)(H)2	Cl(CCl2C)	C(CClHH)(Cl)3	C(CCl3)(Cl)(H)2	Cl(CCl2C)	109.4402	1.893	9	109.4402	3.584	9	109.4402	3.584	9	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(Cl)3	C(CCl3)(H)3	Cl(CCl2C)	C(CH3)(Cl)3	C(CCl3)(H)3	Cl(CCl2C)	110.5390	2.600	14	110.5390	6.760	14	110.5390	6.760	14	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C-4:	C(CCl3)(Cl)2(H)	C(CCl2H)(Cl)3	Cl(CClCH)	C(CCl3)(Cl)2(H)	C(CCl2H)(Cl)3	Cl(CClCH)	111.0519	0.573	9	111.0519	0.329	9	111.0519	0.329	9	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:Cl-1:Cl-1:H-1:	C-4:	C(CCl2H)(Cl)2(H)	C(CCl2H)(Cl)2(H)	Cl(CClCH)	C(CCl2H)(Cl)2(H)	C(CCl2H)(Cl)2(H)	Cl(CClCH)	110.3694	3.256	108	110.3694	10.603	108	110.3694	10.603	108	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(Cl)2(H)	C(CCl2H)(Cl)(H)2	Cl(CClCH)	C(CClHH)(Cl)2(H)	C(CCl2H)(Cl)(H)2	Cl(CClCH)	111.0864	3.724	18	111.0864	13.866	18	111.0864	13.866	18	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(Cl)2(H)	C(CCl2H)(H)3	Cl(CClCH)	C(CH3)(Cl)2(H)	C(CCl2H)(H)3	Cl(CClCH)	110.8600	0.195	2	110.8600	0.038	2	110.8600	0.038	2	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:Cl-1:Cl-1:Cl-1:	C-4:	C(CCl3)(Cl)(H)2	C(CClHH)(Cl)3	Cl(CCHH)	C(CCl3)(Cl)(H)2	C(CClHH)(Cl)3	Cl(CCHH)	112.2507	1.007	3	112.2507	1.014	3	112.2507	1.014	3	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:Cl-1:Cl-1:H-1:	C-4:	C(CCl2H)(Cl)(H)2	C(CClHH)(Cl)2(H)	Cl(CCHH)	C(CCl2H)(Cl)(H)2	C(CClHH)(Cl)2(H)	Cl(CCHH)	112.2611	2.105	9	112.2611	4.430	9	112.2611	4.430	9	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(Cl)(H)2	C(CClHH)(Cl)(H)2	Cl(CCHH)	C(CClHH)(Cl)(H)2	C(CClHH)(Cl)(H)2	Cl(CCHH)	111.7868	5.581	310	111.7868	31.149	310	111.7868	31.149	310	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:1:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(Cl)(H)2	C(CClHH)(H)3	Cl(CCHH)	C(CH3)(Cl)(H)2	C(CClHH)(H)3	Cl(CCHH)	111.3930	0.577	5	111.3930	0.333	5	111.3930	0.333	5	111.1759	22.401	525	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)3	C(CCl3)(OC)(H)2	Cl(CCl2C)	C(CHHO)(Cl)3	C(CCl3)(OC)(H)2	Cl(CCl2C)	109.7741	1.701	66	109.7741	2.893	66	109.6432	4.046	153	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)3	C(CCl3)(OS)(H)2	Cl(CCl2C)	C(CHHO)(Cl)3	C(CCl3)(OS)(H)2	Cl(CCl2C)	109.5439	2.223	87	109.5439	4.942	87	109.6432	4.046	153	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:S-2:Cl-1:Cl-1:	C-4:	C(CCl2S)(Cl)2(H)	C(CCl2H)(SN[5])(Cl)2	Cl(CClCH)	C(CCl2S)(Cl)2(H)	C(CCl2H)(SN[5])(Cl)2	Cl(CClCH)	111.4340	0.748	2	111.4340	0.560	2	111.4340	0.560	2	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-2:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NC)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NC)(H)2	Cl(CCHH)	112.0870	0.000	1	112.0870	0.000	1	112.0870	0.000	1	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(CClHH)(OC)(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(CClHH)(OC)(H)2	Cl(CCHH)	111.1832	0.948	11	111.1832	0.899	11	111.6397	1.464	25	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(CClHH)(OC[5])(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(CClHH)(OC[5])(H)2	Cl(CCHH)	112.0260	0.000	1	112.0260	0.000	1	111.6397	1.464	25	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(CClHH)(OC[6])(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(CClHH)(OC[6])(H)2	Cl(CCHH)	113.0300	0.372	2	113.0300	0.138	2	111.6397	1.464	25	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(CClHH)(OP)(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(CClHH)(OP)(H)2	Cl(CCHH)	111.7589	1.458	10	111.7589	2.125	10	111.6397	1.464	25	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(Cl)(H)2	C(CClHH)(OS)(H)2	Cl(CCHH)	C(CHHO)(Cl)(H)2	C(CClHH)(OS)(H)2	Cl(CCHH)	112.3020	0.000	1	112.3020	0.000	1	111.6397	1.464	25	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:S-2:H-1:H-1:	C-4:	C(CHHS)(Cl)(H)2	C(CClHH)(SC)(H)2	Cl(CCHH)	C(CHHS)(Cl)(H)2	C(CClHH)(SC)(H)2	Cl(CCHH)	109.4230	0.000	1	109.4230	0.000	1	109.4230	0.000	1	109.9493	4.120	182	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:N-2:O-2:H-1:	C-4:	C(CHNO)(Cl)3	C(CCl3)(NC)(OH)(H)	Cl(CCl2C)	C(CHNO)(Cl)3	C(CCl3)(NC)(OH)(H)	Cl(CCl2C)	109.7640	0.911	3	109.7640	0.830	3	109.7640	0.830	3	109.8454	1.177	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:2:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:O-2:O-2:H-1:	C-4:	C(CHOO)(Cl)3	C(CCl3)(OH)2(H)	Cl(CCl2C)	C(CHOO)(Cl)3	C(CCl3)(OH)2(H)	Cl(CCl2C)	109.8726	1.186	9	109.8726	1.407	9	109.8726	1.407	9	109.8454	1.177	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-3:Cl-1:H-1:	C-4:	C(CClCH)(Cl)(H)2	C(CClHH)(CClH)(Cl)(H)	Cl(CCHH)	C(CClCH)(Cl)(H)2	C(CClHH)(CClH)(Cl)(H)	Cl(CCHH)	112.3170	0.000	1	112.3170	0.000	1	112.3170	0.000	1	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CNO)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CNO)(H)2	Cl(CCHH)	110.9693	0.322	9	110.9693	0.104	9	110.5398	0.627	25	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(COO)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(COO)(H)2	Cl(CCHH)	110.2981	0.881	16	110.2981	0.776	16	110.5398	0.627	25	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCC)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCC)(H)2	Cl(CCHH)	111.1149	0.760	10	111.1149	0.578	10	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCH)(H)2	Cl(CCHH)	110.9148	0.953	6	110.9148	0.909	6	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCN)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCN)(H)2	Cl(CCHH)	111.6220	1.015	2	111.6220	1.031	2	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCP)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCP)(H)2	Cl(CCHH)	110.1880	1.334	2	110.1880	1.778	2	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCS)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCS)(H)2	Cl(CCHH)	110.5504	2.287	5	110.5504	5.231	5	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NHS)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NHS)(H)2	Cl(CCHH)	111.8790	0.293	2	111.8790	0.086	2	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NReC)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NReC)(H)2	Cl(CCHH)	109.5190	0.000	1	109.5190	0.000	1	110.9388	1.499	28	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:	C(CHHS)(Cl)(H)2	C(CClHH)(SCS)(H)2	Cl(CCHH)	C(CHHS)(Cl)(H)2	C(CClHH)(SCS)(H)2	Cl(CCHH)	111.1340	0.000	1	111.1340	0.000	1	111.3535	0.096	2	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:S-3:H-1:H-1:	C-4:	C(CHHS)(Cl)(H)2	C(CClHH)(SIr2)(H)2	Cl(CCHH)	C(CHHS)(Cl)(H)2	C(CClHH)(SIr2)(H)2	Cl(CCHH)	111.5730	0.000	1	111.5730	0.000	1	111.3535	0.096	2	110.8001	1.105	56	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(Cl)3	C(CCl3)(CNO)(OC)(H)	Cl(CCl2C)	C(CCHO)(Cl)3	C(CCl3)(CNO)(OC)(H)	Cl(CCl2C)	110.2653	3.856	3	110.2653	14.866	3	110.4605	3.567	12	110.3844	3.017	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(Cl)3	C(CCl3)(COO)(OH)(H)	Cl(CCl2C)	C(CCHO)(Cl)3	C(CCl3)(COO)(OH)(H)	Cl(CCl2C)	110.5256	1.081	9	110.5256	1.169	9	110.4605	3.567	12	110.3844	3.017	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:N-3:O-2:H-1:	C-4:	C(CHNO)(Cl)3	C(CCl3)(NCH)(OH)(H)	Cl(CCl2C)	C(CHNO)(Cl)3	C(CCl3)(NCH)(OH)(H)	Cl(CCl2C)	109.6977	1.267	3	109.6977	1.604	3	109.6977	1.604	3	110.3844	3.017	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:3:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-3:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CCH)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CCH)(OH)(H)	Cl(CCHH)	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	110.3844	3.017	16	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)3	C(CCCH)(CCl3)(H)2	Cl(CCl2C)	C(CCHH)(Cl)3	C(CCCH)(CCl3)(H)2	Cl(CCl2C)	110.7917	1.627	3	110.7917	2.648	3	110.9417	2.751	18	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)3	C(CCHH)(CCl3)(H)2	Cl(CCl2C)	C(CCHH)(Cl)3	C(CCHH)(CCl3)(H)2	Cl(CCl2C)	110.9216	0.977	9	110.9216	0.955	9	110.9417	2.751	18	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)3	C(CC[5]HH)(CCl3)(H)2	Cl(CCl2C)	C(CCHH)(Cl)3	C(CC[5]HH)(CCl3)(H)2	Cl(CCl2C)	110.9527	1.580	3	110.9527	2.496	3	110.9417	2.751	18	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)3	C(CC[6]ClC)(CCl3)(H)2	Cl(CCl2C)	C(CCHH)(Cl)3	C(CC[6]ClC)(CCl3)(H)2	Cl(CCl2C)	111.1413	3.785	3	111.1413	14.326	3	110.9417	2.751	18	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[3,6]-4:C-4:H-1:H-1:	C-4:	C(CC[3,6]HH)(Cl)3	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	Cl(CCl2C)	C(CC[3,6]HH)(Cl)3	C(C[3,6]C[3,6]C[3]C[6])(CCl3)(H)2	Cl(CCl2C)	111.2073	3.052	3	111.2073	9.315	3	111.2073	9.315	3	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(Cl)3	C(C[6]C[6]2C)(CCl3)(H)2	Cl(CCl2C)	C(CC[6]HH)(Cl)3	C(C[6]C[6]2C)(CCl3)(H)2	Cl(CCl2C)	111.4667	4.407	3	111.4667	19.423	3	111.4667	19.423	3	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)2(H)	C(CC[6a]2N)(CCl2H)(H)2	Cl(CClCH)	C(CCHH)(Cl)2(H)	C(CC[6a]2N)(CCl2H)(H)2	Cl(CClCH)	111.2675	1.378	2	111.2675	1.899	2	110.8365	1.553	4	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)2(H)	C(CC[6a]HS)(CCl2H)(H)2	Cl(CClCH)	C(CCHH)(Cl)2(H)	C(CC[6a]HS)(CCl2H)(H)2	Cl(CClCH)	110.4055	1.421	2	110.4055	2.018	2	110.8365	1.553	4	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:F-1:F-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(Cl)(F)2	C(CClFF)(CHHO)(F)2	Cl(CCFF)	C(CCFF)(Cl)(F)2	C(CClFF)(CHHO)(F)2	Cl(CCFF)	113.2090	0.000	1	113.2090	0.000	1	113.2090	0.000	1	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(Cl)(H)2	C(CClCC)(CClHH)(Br)(H)	Cl(CCHH)	C(CBrCH)(Cl)(H)2	C(CClCC)(CClHH)(Br)(H)	Cl(CCHH)	111.7290	0.000	1	111.7290	0.000	1	111.7290	0.000	1	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(Cl)(H)2	C(CClHH)(CCHH)(Cl)(H)	Cl(CCHH)	C(CClCH)(Cl)(H)2	C(CClHH)(CCHH)(Cl)(H)	Cl(CCHH)	110.9590	1.572	3	110.9590	2.471	3	111.5160	1.988	6	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(Cl)(H)2	C(CClHH)(CHHO)(Cl)(H)	Cl(CCHH)	C(CClCH)(Cl)(H)2	C(CClHH)(CHHO)(Cl)(H)	Cl(CCHH)	113.0120	0.000	1	113.0120	0.000	1	111.5160	1.988	6	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(Cl)(H)2	C(CClHH)2(Cl)(H)	Cl(CCHH)	C(CClCH)(Cl)(H)2	C(CClHH)2(Cl)(H)	Cl(CCHH)	111.6035	1.347	2	111.6035	1.815	2	111.5160	1.988	6	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[3x6]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[3x6]HH)(CClHH)(H)2	Cl(CCHH)	112.4300	0.000	1	112.4300	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[5a]2H)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[5a]2H)(CClHH)(H)2	Cl(CCHH)	111.7830	0.000	1	111.7830	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[5a]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[5a]HH)(CClHH)(H)2	Cl(CCHH)	111.4990	0.000	1	111.4990	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[6]BrH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[6]BrH)(CClHH)(H)2	Cl(CCHH)	111.3120	0.000	1	111.3120	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[6]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[6]HH)(CClHH)(H)2	Cl(CCHH)	112.4073	1.102	3	112.4073	1.215	3	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[6a]2O)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[6a]2O)(CClHH)(H)2	Cl(CCHH)	109.4230	0.000	1	109.4230	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[6a]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[6a]HH)(CClHH)(H)2	Cl(CCHH)	112.0520	3.504	3	112.0520	12.277	3	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CC[6a]HN)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CC[6a]HN)(CClHH)(H)2	Cl(CCHH)	111.0780	0.000	1	111.0780	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CC3)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CC3)(H)2	Cl(CCHH)	113.2780	0.000	1	113.2780	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CCHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CCHH)(H)2	Cl(CCHH)	112.0709	1.190	42	112.0709	1.416	42	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CCHN)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CCHN)(H)2	Cl(CCHH)	111.8380	0.000	1	111.8380	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CHHN)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CHHN)(H)2	Cl(CCHH)	113.0511	1.318	7	113.0511	1.736	7	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CHHO)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CHHO)(H)2	Cl(CCHH)	112.0681	0.763	9	112.0681	0.582	9	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CHHP)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CHHP)(H)2	Cl(CCHH)	111.1940	0.000	1	111.1940	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CHHS)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CHHS)(H)2	Cl(CCHH)	111.7455	0.084	2	111.7455	0.007	2	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CClHH)(CRhHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CClHH)(CRhHH)(H)2	Cl(CCHH)	110.6670	0.000	1	110.6670	0.000	1	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CN[5]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CN[5]HH)(CClHH)(H)2	Cl(CCHH)	111.7060	0.219	2	111.7060	0.048	2	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CN[5a]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CN[5a]HH)(CClHH)(H)2	Cl(CCHH)	112.8150	0.547	2	112.8150	0.300	2	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(Cl)(H)2	C(CN[6]HH)(CClHH)(H)2	Cl(CCHH)	C(CCHH)(Cl)(H)2	C(CN[6]HH)(CClHH)(H)2	Cl(CCHH)	111.2585	1.119	2	111.2585	1.253	2	112.0717	1.544	82	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NBHO)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NBHO)(H)2	Cl(CCHH)	111.5925	1.121	2	111.5925	1.256	2	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NC3)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NC3)(H)2	Cl(CCHH)	110.3976	3.677	9	110.3976	13.518	9	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCCH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCCH)(H)2	Cl(CCHH)	108.2980	0.000	1	108.2980	0.000	1	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCCN)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCCN)(H)2	Cl(CCHH)	114.3770	0.000	1	114.3770	0.000	1	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NCHH)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NCHH)(H)2	Cl(CCHH)	110.5490	0.000	1	110.5490	0.000	1	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NH3)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NH3)(H)2	Cl(CCHH)	110.4090	0.000	1	110.4090	0.000	1	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)(Cl)(H)2	C(CClHH)(NPtCC)(H)2	Cl(CCHH)	C(CHHN)(Cl)(H)2	C(CClHH)(NPtCC)(H)2	Cl(CCHH)	108.3752	2.516	4	108.3752	6.330	4	110.2051	9.287	19	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[5,6,6]-4:C-4:H-1:H-1:	C-4:	C(CC[5,6,6]HH)(Cl)(H)2	C(C[5,6,6]C[5,6,6a]2C[6,6])(CClHH)(H)2	Cl(CCHH)	C(CC[5,6,6]HH)(Cl)(H)2	C(C[5,6,6]C[5,6,6a]2C[6,6])(CClHH)(H)2	Cl(CCHH)	108.3630	0.000	1	108.3630	0.000	1	108.3630	0.000	1	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C-4:	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2H)(CClHH)(H)2	Cl(CCHH)	C(CC[6]HH)(Cl)(H)2	C(C[6]C[6]2H)(CClHH)(H)2	Cl(CCHH)	111.3533	0.894	3	111.3533	0.798	3	111.3533	0.798	3	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[3x6]-4:C-4:H-1:H-1:	C-4:	C(CN[3x6]HH)(Cl)(H)2	C(N[3x6]C[6,6]3)(CClHH)(H)2	Cl(CCHH)	C(CN[3x6]HH)(Cl)(H)2	C(N[3x6]C[6,6]3)(CClHH)(H)2	Cl(CCHH)	107.3840	0.000	1	107.3840	0.000	1	107.3840	0.000	1	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[5]-4:C-4:H-1:H-1:	C-4:	C(CN[5]HH)(Cl)(H)2	C(N[5]C[5]2H)(CClHH)(H)2	Cl(CCHH)	C(CN[5]HH)(Cl)(H)2	C(N[5]C[5]2H)(CClHH)(H)2	Cl(CCHH)	112.1060	0.000	1	112.1060	0.000	1	112.1060	0.000	1	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:1:1:	4:	C-4:Cl-1:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C-4:	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]2H)(CClHH)(H)2	Cl(CCHH)	C(CN[6]HH)(Cl)(H)2	C(N[6]C[6]2H)(CClHH)(H)2	Cl(CCHH)	116.9802	5.886	4	116.9802	34.639	4	116.9802	34.639	4	111.6732	4.992	147	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)3	C(CC[5a]HH)(CCl3)(OH)(H)	Cl(CCl2C)	C(CCHO)(Cl)3	C(CC[5a]HH)(CCl3)(OH)(H)	Cl(CCl2C)	110.4290	0.646	3	110.4290	0.418	3	110.4135	0.807	12	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)3	C(CC[6a]HH)(CCl3)(OH)(H)	Cl(CCl2C)	C(CCHO)(Cl)3	C(CC[6a]HH)(CCl3)(OH)(H)	Cl(CCl2C)	110.7263	0.950	3	110.7263	0.903	3	110.4135	0.807	12	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)3	C(CCl3)(CHHS)(OH)(H)	Cl(CCl2C)	C(CCHO)(Cl)3	C(CCl3)(CHHS)(OH)(H)	Cl(CCl2C)	110.2493	1.075	6	110.2493	1.155	6	110.4135	0.807	12	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:P-4:N-2:H-1:	C-4:	C(CHNP)(Cl)3	C(CCl3)(PO3)(NC)(H)	Cl(CCl2C)	C(CHNP)(Cl)3	C(CCl3)(PO3)(NC)(H)	Cl(CCl2C)	110.3833	1.327	3	110.3833	1.760	3	110.3833	1.760	3	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)2(H)	C(CC[6a]HH)(CCl2H)(OH)(H)	Cl(CClCH)	C(CCHO)(Cl)2(H)	C(CC[6a]HH)(CCl2H)(OH)(H)	Cl(CClCH)	110.7685	0.610	2	110.7685	0.372	2	110.7685	0.372	2	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:N-2:H-1:	C-4:	C(CCHN)(Cl)(H)2	C(CClHH)(CCHH)(NC)(H)	Cl(CCHH)	C(CCHN)(Cl)(H)2	C(CClHH)(CCHH)(NC)(H)	Cl(CCHH)	111.7385	0.385	2	111.7385	0.149	2	111.7385	0.149	2	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CC[5]HH)(CClHH)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CC[5]HH)(CClHH)(OH)(H)	Cl(CCHH)	112.1140	0.000	1	112.1140	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CC[6a]HO)(CClHH)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CC[6a]HO)(CClHH)(OH)(H)	Cl(CCHH)	110.2805	1.648	2	110.2805	2.717	2	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CCHH)(OC)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CCHH)(OC)(H)	Cl(CCHH)	113.1140	0.000	1	113.1140	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CCHO)(OC)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CCHO)(OC)(H)	Cl(CCHH)	111.0500	0.000	1	111.0500	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CH3)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CH3)(OH)(H)	Cl(CCHH)	112.4730	0.000	1	112.4730	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OC)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OC)(H)	Cl(CCHH)	112.8890	0.000	1	112.8890	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OH)(H)	Cl(CCHH)	108.9685	3.285	2	108.9685	10.788	2	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHS)(OC)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHS)(OC)(H)	Cl(CCHH)	112.7590	0.000	1	112.7590	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHS)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHS)(OH)(H)	Cl(CCHH)	110.9380	0.000	1	110.9380	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CN[5]HH)(CClHH)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CN[5]HH)(CClHH)(OH)(H)	Cl(CCHH)	112.1230	0.000	1	112.1230	0.000	1	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CN[5a]HH)(CClHH)(OC)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CN[5a]HH)(CClHH)(OC)(H)	Cl(CCHH)	111.7450	0.745	2	111.7450	0.555	2	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	Cl(CCHH)	112.2422	1.107	14	112.2422	1.226	14	111.8157	2.192	28	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C-4:	C(CC[5]HO)(Cl)(H)2	C(C[5]C[5]2Fe)(CClHH)(OH)(H)	Cl(CCHH)	C(CC[5]HO)(Cl)(H)2	C(C[5]C[5]2Fe)(CClHH)(OH)(H)	Cl(CCHH)	111.4500	0.000	1	111.4500	0.000	1	111.4500	0.000	1	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:2:1:	4:	C-4:Cl-1:H-1:H-1:	C[6]-4:C-4:O-2:H-1:	C-4:	C(CC[6]HO)(Cl)(H)2	C(C[6]C[6]2C)(CClHH)(OH)(H)	Cl(CCHH)	C(CC[6]HO)(Cl)(H)2	C(C[6]C[6]2C)(CClHH)(OH)(H)	Cl(CCHH)	109.8790	0.000	1	109.8790	0.000	1	109.8790	0.000	1	111.2917	1.968	49	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-3:H-1:	C-4:	C(CCCH)(Cl)(H)2	C(CC[6a]HO)(CClHH)(CCO)(H)	Cl(CCHH)	C(CCCH)(Cl)(H)2	C(CC[6a]HO)(CClHH)(CCO)(H)	Cl(CCHH)	111.8330	0.000	1	111.8330	0.000	1	111.8330	0.000	1	112.4158	3.583	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(Cl)(H)2	C(CC[6a]HH)(CClHH)(NCH)(H)	Cl(CCHH)	C(CCHN)(Cl)(H)2	C(CC[6a]HH)(CClHH)(NCH)(H)	Cl(CCHH)	111.5750	0.790	3	111.5750	0.623	3	111.8795	0.787	4	112.4158	3.583	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(Cl)(H)2	C(CClHH)(CCCH)(NCH)(H)	Cl(CCHH)	C(CCHN)(Cl)(H)2	C(CClHH)(CCCH)(NCH)(H)	Cl(CCHH)	112.7930	0.000	1	112.7930	0.000	1	111.8795	0.787	4	112.4158	3.583	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-3:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OFeH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(OFeH)(H)	Cl(CCHH)	115.4720	0.445	2	115.4720	0.198	2	113.0978	7.650	4	112.4158	3.583	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:O-3:H-1:	C-4:	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(ONiH)(H)	Cl(CCHH)	C(CCHO)(Cl)(H)2	C(CClHH)(CHHN)(ONiH)(H)	Cl(CCHH)	110.7235	0.452	2	110.7235	0.204	2	113.0978	7.650	4	112.4158	3.583	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:2:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(Cl)3	C(CCl3)(CF3)(CFF)(OAl)	Cl(CCl2C)	C(CCCO)(Cl)3	C(CCl3)(CF3)(CFF)(OAl)	Cl(CCl2C)	110.6873	8.112	3	110.6873	65.812	3	110.6873	65.812	3	110.9120	44.077	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:3:2:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(Cl)(H)2	C(CClHH)(CH3)(CNO)(OH)	Cl(CCHH)	C(CCCO)(Cl)(H)2	C(CClHH)(CH3)(CNO)(OH)	Cl(CCHH)	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	110.9120	44.077	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(Cl)3	C(CCHH)(CCl3)(CH3)(H)	Cl(CCl2C)	C(CCCH)(Cl)3	C(CCHH)(CCl3)(CH3)(H)	Cl(CCl2C)	111.3972	0.552	6	111.3972	0.305	6	111.4135	0.284	12	111.5088	0.379	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:1:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(Cl)3	C(CCHH)2(CCl3)(H)	Cl(CCl2C)	C(CCCH)(Cl)3	C(CCHH)2(CCl3)(H)	Cl(CCl2C)	111.4298	0.564	6	111.4298	0.318	6	111.4135	0.284	12	111.5088	0.379	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(Cl)(H)2	C(CC[6a]HH)(CClHH)2(H)	Cl(CCHH)	C(CCCH)(Cl)(H)2	C(CC[6a]HH)(CClHH)2(H)	Cl(CCHH)	112.4280	0.431	2	112.4280	0.186	2	111.6995	0.598	6	111.5088	0.379	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:1:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(Cl)(H)2	C(CClHH)2(CCCH)(H)	Cl(CCHH)	C(CCCH)(Cl)(H)2	C(CClHH)2(CCCH)(H)	Cl(CCHH)	111.3353	0.635	4	111.3353	0.404	4	111.6995	0.598	6	111.5088	0.379	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:2:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Cl)3	C(CCl3)(CF3)2(OAl)	Cl(CCl2C)	C(CCCO)(Cl)3	C(CCl3)(CF3)2(OAl)	Cl(CCl2C)	110.9789	1.773	9	110.9789	3.145	9	110.8626	1.617	21	110.8397	1.554	25	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:2:	4:	C-4:Cl-1:Cl-1:Cl-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Cl)3	C(CCl3)(CH3)2(OC)	Cl(CCl2C)	C(CCCO)(Cl)3	C(CCl3)(CH3)2(OC)	Cl(CCl2C)	110.7753	0.796	12	110.7753	0.634	12	110.8626	1.617	21	110.8397	1.554	25	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:2:	4:	C-4:Cl-1:Cl-1:H-1:	C-4:C-4:C-4:O-2:	C-4:	C(CCCO)(Cl)2(H)	C(CC[6]HH)(CCl2H)(CH3)(OC)	Cl(CClCH)	C(CCCO)(Cl)2(H)	C(CC[6]HH)(CCl2H)(CH3)(OC)	Cl(CClCH)	110.9360	0.899	2	110.9360	0.809	2	110.9360	0.809	2	110.8397	1.554	25	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:2:	4:	C-4:Cl-1:H-1:H-1:	C[5]-4:C-4:C-4:O-2:	C-4:	C(CC[5]CO)(Cl)(H)2	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	Cl(CCHH)	C(CC[5]CO)(Cl)(H)2	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	Cl(CCHH)	110.5035	1.972	2	110.5035	3.889	2	110.5035	3.889	2	110.8397	1.554	25	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:3:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:C-3:	C-4:	C(CC3)(Cl)(H)2	C(CClHH)(CH3)2(CNO)	Cl(CCHH)	C(CC3)(Cl)(H)2	C(CClHH)(CH3)2(CNO)	Cl(CCHH)	111.9950	0.017	2	111.9950	0.000	2	111.9950	0.000	2	112.5128	0.372	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:3:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:N-3:	C-4:	C(CCCN)(Cl)(H)2	C(CClHH)(CCCH)(CH3)(NHS)	Cl(CCHH)	C(CCCN)(Cl)(H)2	C(CClHH)(CCCH)(CH3)(NHS)	Cl(CCHH)	113.0305	0.206	2	113.0305	0.042	2	113.0305	0.042	2	112.5128	0.372	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Cl)(H)2	C(CAsHH)2(CClHH)(CH3)	Cl(CCHH)	C(CC3)(Cl)(H)2	C(CAsHH)2(CClHH)(CH3)	Cl(CCHH)	116.3150	0.000	1	116.3150	0.000	1	113.8350	2.818	4	113.8350	2.818	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Cl)(H)2	C(CClHH)2(CHHO)2	Cl(CCHH)	C(CC3)(Cl)(H)2	C(CClHH)2(CHHO)2	Cl(CCHH)	112.9080	0.440	2	112.9080	0.193	2	113.8350	2.818	4	113.8350	2.818	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:1:1:1:	4:4:4:4:	4:	C-4:Cl-1:H-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CC3)(Cl)(H)2	C(CClHH)2(CSbHH)2	Cl(CCHH)	C(CC3)(Cl)(H)2	C(CClHH)2(CSbHH)2	Cl(CCHH)	113.2090	0.000	1	113.2090	0.000	1	113.8350	2.818	4	113.8350	2.818	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:2:1:1:	4:1:1:1:	4:	C-4:S-2:Cl-1:Cl-1:	C-4:Cl-1:Cl-1:H-1:	C-4:	C(CCl2H)(SN[5])(Cl)2	C(CCl2S)(Cl)2(H)	Cl(CClCS)	C(CCl2H)(SN[5])(Cl)2	C(CCl2S)(Cl)2(H)	Cl(CClCS)	109.8650	1.515	2	109.8650	2.294	2	109.8650	2.294	2	109.8650	2.294	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:2:1:1:	4:2:1:1:	4:	C-4:N-2:Cl-1:Cl-1:	C-4:N-2:Cl-1:Cl-1:	C-4:	C(CCl2N)(NN)(Cl)2	C(CCl2N)(NN)(Cl)2	Cl(CClCN)	C(CCl2N)(NN)(Cl)2	C(CCl2N)(NN)(Cl)2	Cl(CClCN)	109.4895	1.517	2	109.4895	2.301	2	109.4895	2.301	2	109.4895	2.301	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:2:1:1:	4:4:1:1:	4:	C-4:C-2:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CN)(Cl)(H)	C(CC[6a]CN)(CClCH)(H)2	Cl(CCCH)	C(CCHH)(CN)(Cl)(H)	C(CC[6a]CN)(CClCH)(H)2	Cl(CCCH)	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:2:4:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:S-2:C-4:H-1:	C-4:	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	Cl(CCCH)	C(CC[6a]HS)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(SC[6a])(CClCH)(H)	Cl(CCCH)	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:Br-1:H-1:	C-4:	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	Cl(CCCH)	C(CC[6a]BrH)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Br)(H)	Cl(CCCH)	108.2990	0.852	3	108.2990	0.725	3	108.2990	0.725	3	108.8473	1.686	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:	C(CC[6a]ClH)(CCO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	Cl(CCCH)	C(CC[6a]ClH)(CCO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	Cl(CCCH)	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	108.8473	1.686	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	C(CC[6a]HO)(CC[5a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	109.7779	0.748	10	109.7779	0.560	10	109.6937	0.884	16	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	C(CC[6a]HO)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	109.5535	1.268	6	109.5535	1.608	6	109.6937	0.884	16	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Cl-1:F-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	Cl(CCCF)	C(CC[6a]HO)(COO)(Cl)(F)	C(C[6a]C[6a]2)(CClCF)(OC)(H)	Cl(CCCF)	110.2390	0.000	1	110.2390	0.000	1	110.2390	0.000	1	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	Cl(CCCH)	C(CC[6a]HO)(CNO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	Cl(CCCH)	109.4960	0.000	1	109.4960	0.000	1	109.4960	0.000	1	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:N-3:Cl-1:Cl-1:	C[6a]-3:C-4:N-2:H-1:	C-4:	C(CC[6a]HN)(NOO)(Cl)2	C(C[6a]C[6a]2)(CCl2N)(NC)(H)	Cl(CClCN)	C(CC[6a]HN)(NOO)(Cl)2	C(C[6a]C[6a]2)(CCl2N)(NC)(H)	Cl(CClCN)	112.3715	0.930	2	112.3715	0.865	2	112.3715	0.865	2	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:2:1:	4:	C-4:N-3:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(NOO)(Cl)2	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	Cl(CClCN)	C(CC[6a]HO)(NOO)(Cl)2	C(C[6a]C[6a]2)(CCl2N)(OC)(H)	Cl(CClCN)	112.1270	1.302	4	112.1270	1.694	4	112.1270	1.694	4	110.3369	2.071	24	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:Cl-1:Cl-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	Cl(CClCC)	C(CC[6a]HN)(CC[6a]O)(Cl)2	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	Cl(CClCC)	109.1775	1.713	2	109.1775	2.935	2	109.1775	2.935	2	109.8337	0.950	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	Cl(CCCH)	C(CC[6a]HN)(CCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	Cl(CCCH)	109.0780	0.000	1	109.0780	0.000	1	110.0525	0.514	6	109.8337	0.950	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	Cl(CCCH)	C(CC[6a]HN)(CC[6a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	Cl(CCCH)	110.3140	0.000	1	110.3140	0.000	1	110.0525	0.514	6	109.8337	0.950	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	Cl(CCCH)	C(CC[6a]HN)(CN[5]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	Cl(CCCH)	110.2308	0.689	4	110.2308	0.474	4	110.0525	0.514	6	109.8337	0.950	8	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	3:4:4:1:	4:	C-4:C-3:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	Cl(CCCH)	C(CC[6a]CH)(CC[5a]O)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CHHN)(H)	Cl(CCCH)	112.0880	0.000	1	112.0880	0.000	1	112.0880	0.000	1	112.0880	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	C(CClHH)(CClH)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	113.0080	0.000	1	113.0080	0.000	1	113.0080	0.000	1	109.9582	3.589	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(CNO)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CH3)(CNO)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	108.0500	0.000	1	108.0500	0.000	1	109.1958	0.909	4	109.9582	3.589	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:1:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CH3)(COO)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	109.5777	0.699	3	109.5777	0.489	3	109.1958	0.909	4	109.9582	3.589	5	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Cl-1:Cl-1:	C-4:C-3:Cl-1:Cl-1:	C-4:	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CClC)(Cl)2	Cl(CClCC)	C(CCl2C)(CClC)(Cl)2	C(CCl2C)(CClC)(Cl)2	Cl(CClCC)	108.5405	0.728	4	108.5405	0.530	4	108.5405	0.530	4	108.9017	0.482	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	Cl(CCCH)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(COO)(H)2	Cl(CCCH)	109.2660	0.938	2	109.2660	0.879	2	109.1906	0.332	5	108.9017	0.482	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:3:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	Cl(CCCH)	C(CCHH)(COO)(Cl)(H)	C(CClCH)(COO)(H)2	Cl(CCCH)	109.1403	0.464	3	109.1403	0.215	3	109.1906	0.332	5	108.9017	0.482	9	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:F-1:F-1:	C-4:	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCFF)(F)2	Cl(CCCH)	C(CCFF)(CCO)(Cl)(H)	C(CClCH)(CCFF)(F)2	Cl(CCCH)	109.4465	0.537	2	109.4465	0.288	2	109.4465	0.288	2	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCC)(Cl)(H)	C(CClCH)2(H)2	Cl(CCCH)	C(CCHH)(CCC)(Cl)(H)	C(CClCH)2(H)2	Cl(CCCH)	108.9360	0.000	1	108.9360	0.000	1	109.6767	2.805	6	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCO)(Cl)(H)	C(CC[5]SeH)(CClCH)(H)2	Cl(CCCH)	C(CCHH)(CCO)(Cl)(H)	C(CC[5]SeH)(CClCH)(H)2	Cl(CCCH)	108.1935	1.811	2	108.1935	3.279	2	109.6767	2.805	6	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CCHH)(CNO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	110.8280	1.083	2	110.8280	1.174	2	109.6767	2.805	6	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	C(CCHH)(COO)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	111.0810	0.000	1	111.0810	0.000	1	109.6767	2.805	6	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:1:1:	4:	C-4:S-3:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[5]HH)(SC[6a]O)(Cl)(H)	C(C[5]O[5]2H)(CClHS)(H)2	Cl(CCHS)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	C(C[5]O[5]2H)(CClHS)(H)2	Cl(CCHS)	111.2675	1.408	2	111.2675	1.982	2	111.2675	1.982	2	109.9488	2.302	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CCH)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	C(CCHO)(CCH)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	110.2220	0.000	1	110.2220	0.000	1	110.9415	1.793	6	110.9415	1.793	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:2:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(COO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	Cl(CCCH)	C(CCHO)(COO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	Cl(CCCH)	111.0854	1.444	5	111.0854	2.086	5	110.9415	1.793	6	110.9415	1.793	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	Cl(CCCH)	C(CCHN)(CCH)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	Cl(CCCH)	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	110.1787	0.084	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:1:1:	4:4:3:1:	4:	C-4:C-3:Cl-1:H-1:	C[6]-4:C-4:N-3:H-1:	C-4:	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	Cl(CCCH)	C(CC[6]HN)(CN[5]O)(Cl)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	Cl(CCCH)	110.2215	0.395	2	110.2215	0.156	2	110.2215	0.156	2	110.1787	0.084	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:3:1:	4:4:1:1:	4:	C-4:C-3:C-3:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)2(Cl)	C(CC[6a]HO)(CClCC)(H)2	Cl(CC3)	C(CCHH)(COO)2(Cl)	C(CC[6a]HO)(CClCC)(H)2	Cl(CC3)	111.2970	0.000	1	111.2970	0.000	1	110.7260	0.652	2	110.7260	0.652	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:3:3:1:	4:4:1:1:	4:	C-4:C-3:C-3:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(COO)2(Cl)	C(CN[5]ClH)(CClCC)(H)2	Cl(CC3)	C(CCHH)(COO)2(Cl)	C(CN[5]ClH)(CClCC)(H)2	Cl(CC3)	110.1550	0.000	1	110.1550	0.000	1	110.7260	0.652	2	110.7260	0.652	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C-4:H-1:O-1:	C-4:	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(H)(O)	Cl(CClCC)	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(H)(O)	Cl(CClCC)	109.6550	1.194	2	109.6550	1.425	2	109.6550	1.425	2	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-3:C-4:Cl-1:H-1:	C-4:	C(CClCH)2(Cl)(H)	C(CC[6a]O)(CClCH)(Cl)(H)	Cl(CCCH)	C(CClCH)2(Cl)(H)	C(CC[6a]O)(CClCH)(Cl)(H)	Cl(CCCH)	105.7070	0.000	1	105.7070	0.000	1	105.7070	0.000	1	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(CCHH)(Cl)(H)	C(C[5a]C[5a]N[5a])(CClCH)(H)2	Cl(CCCH)	C(CC[5a]HH)(CCHH)(Cl)(H)	C(C[5a]C[5a]N[5a])(CClCH)(H)2	Cl(CCCH)	107.7240	0.000	1	107.7240	0.000	1	107.7240	0.000	1	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:	C(CC[6a]ClH)(CHHO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	Cl(CCCH)	C(CC[6a]ClH)(CHHO)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(Cl)(H)	Cl(CCCH)	107.6645	0.432	2	107.6645	0.187	2	107.6645	0.187	2	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(H)2	Cl(CCCH)	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(H)2	Cl(CCCH)	108.2510	0.000	1	108.2510	0.000	1	109.0483	0.636	3	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHO)(Cl)(H)	C(C[6a]C[6a]O[6a])(CClCH)(H)2	Cl(CCCH)	C(CC[6a]HH)(CHHO)(Cl)(H)	C(C[6a]C[6a]O[6a])(CClCH)(H)2	Cl(CCCH)	109.4470	0.564	2	109.4470	0.318	2	109.0483	0.636	3	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C-4:P-4:Cl-1:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C-4:	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	Cl(CCHP)	C(CC[6a]ClH)(PC[6a]2O)(Cl)(H)	C(C[6a]C[6a]2)(CClHP)(Cl)(H)	Cl(CCHP)	107.7490	0.000	1	107.7490	0.000	1	107.7490	0.000	1	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C[4]-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[4]C[4]N[4]H)(CC[6a]HH)(Cl)(H)	C(C[6a]C[6a]2)(CC[4]ClH)(H)2	Cl(CC[4]CH)	C(C[4]C[4]N[4]H)(CC[6a]HH)(Cl)(H)	C(C[6a]C[6a]2)(CC[4]ClH)(H)2	Cl(CC[4]CH)	109.3940	0.000	1	109.3940	0.000	1	109.3940	0.000	1	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C-4:	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	Cl(CC[5]CH)	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	Cl(CC[5]CH)	108.6230	0.000	1	108.6230	0.000	1	108.6230	0.000	1	108.4151	1.595	12	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	Cl(CClCC)	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OC)(H)	Cl(CClCC)	109.4545	1.750	4	109.4545	3.064	4	109.4093	2.143	6	109.6061	1.395	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Cl-1:Cl-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	C(CC[6a]HO)2(Cl)2	C(C[6a]C[6a]2)(CCl2C)(OH)(H)	Cl(CClCC)	109.3190	1.225	2	109.3190	1.500	2	109.4093	2.143	6	109.6061	1.395	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(CClCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	Cl(CCCH)	C(CC[6a]HO)(CClCH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(OC)(H)	Cl(CCCH)	110.3530	0.000	1	110.3530	0.000	1	110.3530	0.000	1	109.6061	1.395	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:2:1:	4:	C-4:P-4:Cl-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C-4:	C(CC[6a]HO)(PO3)(Cl)(H)	C(C[6a]C[6a]2)(CClHP)(OH)(H)	Cl(CCHP)	C(CC[6a]HO)(PO3)(Cl)(H)	C(C[6a]C[6a]2)(CClHP)(OH)(H)	Cl(CCHP)	109.7507	0.704	3	109.7507	0.495	3	109.7507	0.495	3	109.6061	1.395	10	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:3:1:	4:	C-4:S-4:Cl-1:Cl-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	Cl(CClCS)	C(CC[6a]HN)(SC[6a]OO)(Cl)2	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	Cl(CClCS)	111.1290	3.042	2	111.1290	9.254	2	111.1290	9.254	2	111.1290	9.254	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(CCHH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	Cl(CCCH)	C(CC[6a]CH)(CCHH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CCHH)(H)	Cl(CCCH)	110.7010	0.000	1	110.7010	0.000	1	111.2253	0.879	3	111.2253	0.879	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	3:4:4:1:	4:	C-4:C-4:Cl-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C-4:	C(CC[6a]CH)(CCHH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	Cl(CCCH)	C(CC[6a]CH)(CCHH)(Cl)(H)	C(C[6a]C[6a]2)(CClCH)(CH3)(H)	Cl(CCCH)	111.4875	1.160	2	111.4875	1.346	2	111.2253	0.879	3	111.2253	0.879	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	107.3623	1.724	3	107.3623	2.972	3	108.3573	4.016	6	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)(CHHO)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	C(CClHH)(CHHO)(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	110.2930	0.000	1	110.2930	0.000	1	108.3573	4.016	6	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:Cl-1:H-1:H-1:	C-4:	C(CClHH)2(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	C(CClHH)2(Cl)(H)	C(CClCH)(Cl)(H)2	Cl(CCCH)	108.8820	2.621	2	108.8820	6.867	2	108.3573	4.016	6	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCCO)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CCCO)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	108.5880	0.000	1	108.5880	0.000	1	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	109.8154	1.893	5	109.8154	3.583	5	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHO)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CCHO)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	109.3710	0.000	1	109.3710	0.000	1	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[3]HH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CC[3]HH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	109.0170	0.000	1	109.0170	0.000	1	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CClCH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CClCH)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	108.9687	0.835	7	108.9687	0.697	7	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(CHHN)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	C(CHHN)(CH3)(Cl)(H)	C(CClCH)(H)3	Cl(CCCH)	109.1760	0.000	1	109.1760	0.000	1	109.2506	1.412	16	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C[3x4]-4:C-4:Cl-1:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[3x4]C[4,4]3)(CH3)(Cl)2	C(CC[3x4]Cl2)(H)3	Cl(CC[3x4]ClC)	C(C[3x4]C[4,4]3)(CH3)(Cl)2	C(CC[3x4]Cl2)(H)3	Cl(CC[3x4]ClC)	108.9925	0.128	2	108.9925	0.016	2	108.9925	0.016	2	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:1:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[5]2H)(CH3)(Cl)(H)	C(CC[5]ClH)(H)3	Cl(CC[5]CH)	C(C[5]C[5]2H)(CH3)(Cl)(H)	C(CC[5]ClH)(H)3	Cl(CC[5]CH)	106.8933	0.546	3	106.8933	0.298	3	106.8933	0.298	3	108.7711	2.202	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrCC)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	C(CBrCC)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	108.0330	0.000	1	108.0330	0.000	1	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCHH)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	C(CCHH)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	108.2720	0.113	2	108.2720	0.013	2	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	110.4593	1.284	3	110.4593	1.649	3	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	106.2980	0.831	3	106.2980	0.690	3	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]ClH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	C(CC[6a]ClH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	108.9155	1.018	2	108.9155	1.035	2	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CC[6a]HH)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	C(CC[6a]HH)(CHHO)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	108.0005	0.870	2	108.0005	0.758	2	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	108.4976	2.191	5	108.4976	4.801	5	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CClHH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	C(CClHH)(CHHO)(Cl)(H)	C(CClCH)(OC)(H)2	Cl(CCCH)	109.5060	0.000	1	109.5060	0.000	1	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(CHHO)(CC3)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	C(CHHO)(CC3)(Cl)(H)	C(CClCH)(OH)(H)2	Cl(CCCH)	107.5477	1.168	3	107.5477	1.363	3	108.3326	2.798	22	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:O-2:H-1:H-1:	C-4:	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C(CC[5]ClH)(OC)(H)2	Cl(CC[5]CH)	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C(CC[5]ClH)(OC)(H)2	Cl(CC[5]CH)	108.9460	0.000	1	108.9460	0.000	1	108.9460	0.000	1	108.3593	2.687	23	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:2:2:1:	4:	C-4:C-4:Cl-1:Cl-1:	C-4:C-2:O-2:H-1:	C-4:	C(CCCH)(CCHO)(Cl)2	C(CCl2C)(CC)(OH)(H)	Cl(CClCC)	C(CCCH)(CCHO)(Cl)2	C(CCl2C)(CC)(OH)(H)	Cl(CClCC)	107.6490	0.884	2	107.6490	0.781	2	107.6490	0.781	2	107.6490	0.781	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCC)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCC)(H)2	Cl(CCCH)	108.7130	0.686	2	108.7130	0.470	2	108.1355	1.064	6	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCI)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCI)(H)2	Cl(CCCH)	107.0230	0.000	1	107.0230	0.000	1	108.1355	1.064	6	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCO)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCO)(H)2	Cl(CCCH)	108.6170	0.000	1	108.6170	0.000	1	108.1355	1.064	6	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-3:H-1:H-1:	C-4:	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CClCH)(CCC)(H)2	Cl(CCCH)	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CClCH)(CCC)(H)2	Cl(CCCH)	107.8735	1.604	2	107.8735	2.574	2	108.1355	1.064	6	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CCHN)(CHHN)(Cl)(H)	C(CClCH)(NCH)(H)2	Cl(CCCH)	C(CCHN)(CHHN)(Cl)(H)	C(CClCH)(NCH)(H)2	Cl(CCCH)	108.2047	0.929	3	108.2047	0.863	3	108.1958	0.803	5	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CClCH)(CHHN)(Cl)(H)	C(CClCH)(NCH)(H)2	Cl(CCCH)	C(CClCH)(CHHN)(Cl)(H)	C(CClCH)(NCH)(H)2	Cl(CCCH)	109.0450	0.000	1	109.0450	0.000	1	108.1958	0.803	5	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)(CH3)(Cl)(H)	C(CClCH)(NCC)(H)2	Cl(CCCH)	C(CHHN)(CH3)(Cl)(H)	C(CClCH)(NCC)(H)2	Cl(CCCH)	107.3200	0.000	1	107.3200	0.000	1	108.1958	0.803	5	108.1629	0.854	11	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:3:3:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CCH)(NHS)(H)	Cl(CCCH)	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CCH)(NHS)(H)	Cl(CCCH)	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(Br)(H)	Cl(CCCH)	C(CBrCH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(Br)(H)	Cl(CCCH)	111.0400	0.000	1	111.0400	0.000	1	111.0400	0.000	1	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CC[6a]HO)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	C(CC[6a]HO)(CClCH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	105.7860	0.000	1	105.7860	0.000	1	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	110.3880	0.000	1	110.3880	0.000	1	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	108.7245	0.177	2	108.7245	0.032	2	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(Cl)(H)	Cl(CCCH)	110.3330	0.000	1	110.3330	0.000	1	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	110.4405	0.432	2	110.4405	0.187	2	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	111.3560	0.366	2	111.3560	0.134	2	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(Cl)(H)	Cl(CCCH)	109.4064	2.041	7	109.4064	4.167	7	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	107.6007	0.695	3	107.6007	0.484	3	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CH3)(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	C(CClCH)(CH3)(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	108.6073	1.589	7	108.6073	2.525	7	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CHHN)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	C(CClCH)(CHHN)(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	111.6610	0.000	1	111.6610	0.000	1	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)(CHHO)(Cl)(H)	Cl(CCCH)	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)(CHHO)(Cl)(H)	Cl(CCCH)	111.7610	0.119	2	111.7610	0.014	2	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	C(CClCH)(CHHO)(Cl)(H)	C(CClCH)2(Cl)(H)	Cl(CCCH)	111.7233	0.700	3	111.7233	0.490	3	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)2(Cl)(H)	C(CC[6a]HO)(CClCH)(Cl)(H)	Cl(CCCH)	C(CClCH)2(Cl)(H)	C(CC[6a]HO)(CClCH)(Cl)(H)	Cl(CCCH)	108.9620	0.000	1	108.9620	0.000	1	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)2(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	C(CClCH)2(Cl)(H)	C(CClCH)(CCHH)(Cl)(H)	Cl(CCCH)	110.9260	0.629	2	110.9260	0.396	2	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)2(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	C(CClCH)2(Cl)(H)	C(CClCH)(CCHO)(Cl)(H)	Cl(CCCH)	108.4937	0.587	3	108.4937	0.345	3	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:Cl-1:H-1:	C-4:	C(CClCH)2(Cl)(H)	C(CClCH)(CHHO)(Cl)(H)	Cl(CCCH)	C(CClCH)2(Cl)(H)	C(CClCH)(CHHO)(Cl)(H)	Cl(CCCH)	109.9957	0.595	3	109.9957	0.354	3	109.5874	3.085	41	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrCC)(CCHH)(Cl)(H)	C(CClCH)2(H)2	Cl(CCCH)	C(CBrCC)(CCHH)(Cl)(H)	C(CClCH)2(H)2	Cl(CCCH)	108.3360	0.000	1	108.3360	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CBrCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	109.4650	0.000	1	109.4650	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	109.7353	0.964	4	109.7353	0.929	4	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	110.5450	0.000	1	110.5450	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	109.2137	0.553	3	109.2137	0.305	3	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	108.6412	1.023	4	108.6412	1.046	4	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	C(CCHH)(CH3)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	117.3340	0.000	1	117.3340	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CCHH)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	109.9645	0.047	2	109.9645	0.002	2	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CC[5]HH)(CClCH)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CC[5]HH)(CClCH)(H)2	Cl(CCCH)	109.3510	0.000	1	109.3510	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCCO)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCCO)(H)2	Cl(CCCH)	111.7660	0.013	2	111.7660	0.000	2	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	109.0505	0.859	2	109.0505	0.738	2	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)2(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	C(CCHH)2(Cl)(H)	C(CClCH)(CCHO)(H)2	Cl(CCCH)	109.1240	0.000	1	109.1240	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[5a]HH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CC[5a]HH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	107.6990	0.000	1	107.6990	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CC[6a]CH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	108.9760	0.000	1	108.9760	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	110.4600	0.495	4	110.4600	0.245	4	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	C(CClCH)(CCHH)(Cl)(H)	C(CClCH)(CH3)(H)2	Cl(CCCH)	111.7935	2.593	2	111.7935	6.723	2	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(CCHH)(H)2	Cl(CCCH)	110.2560	0.000	1	110.2560	0.000	1	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(H)2	Cl(CCCH)	C(CClHH)(CCHH)(Cl)(H)	C(CClCH)(CHHN)(H)2	Cl(CCCH)	113.1880	1.288	2	113.1880	1.660	2	110.1646	3.799	34	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[3]-4:C-4:H-1:H-1:	C-4:	C(CC[3]HH)(CH3)(Cl)(H)	C(C[3]C[3]O[3]H)(CClCH)(H)2	Cl(CCCH)	C(CC[3]HH)(CH3)(Cl)(H)	C(C[3]C[3]O[3]H)(CClCH)(H)2	Cl(CCCH)	108.3930	0.000	1	108.3930	0.000	1	108.3930	0.000	1	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C-4:C-4:Cl-1:H-1:	C[5]-4:C-4:H-1:H-1:	C-4:	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C(C[5]C[5]N[5]H)(CClCH)(H)2	Cl(CCCH)	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C(C[5]C[5]N[5]H)(CClCH)(H)2	Cl(CCCH)	108.2230	0.000	1	108.2230	0.000	1	108.2230	0.000	1	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C(CC[3]ClH)(CH3)(H)2	Cl(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(Cl)(H)	C(CC[3]ClH)(CH3)(H)2	Cl(CC[3]CH)	111.5177	0.606	3	111.5177	0.367	3	111.5177	0.367	3	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]2Fe)(CCHH)(Cl)(H)	C(CC[5]ClH)(CC[5]CH)(H)2	Cl(CC[5]CH)	C(C[5]C[5]2Fe)(CCHH)(Cl)(H)	C(CC[5]ClH)(CC[5]CH)(H)2	Cl(CC[5]CH)	108.5327	0.393	3	108.5327	0.155	3	108.8789	0.884	7	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CCHH)(H)2	Cl(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CCHH)(H)2	Cl(CC[5]CH)	108.3710	0.000	1	108.3710	0.000	1	108.8789	0.884	7	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CH3)(H)2	Cl(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CH3)(H)2	Cl(CC[5]CH)	108.6700	0.658	2	108.6700	0.432	2	108.8789	0.884	7	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CCHH)(H)2	Cl(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C(CC[5]ClH)(CCHH)(H)2	Cl(CC[5]CH)	110.8430	0.000	1	110.8430	0.000	1	108.8789	0.884	7	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:1:1:	4:	C[6,6]-4:C-4:Cl-1:H-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(Cl)(H)	C(CC[6,6]ClH)(CF3)(H)2	Cl(CC[6,6]CH)	C(C[6,6]C[3x6]C[6,6]H)(CCHH)(Cl)(H)	C(CC[6,6]ClH)(CF3)(H)2	Cl(CC[6,6]CH)	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	109.7854	3.247	89	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CC[6a]HH)(CClCH)(OH)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CC[6a]HH)(CClCH)(OH)(H)	Cl(CCCH)	109.1040	0.000	1	109.1040	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(OC)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHH)(OC)(H)	Cl(CCCH)	110.0610	0.000	1	110.0610	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHN)(OH)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CCHN)(OH)(H)	Cl(CCCH)	108.0220	0.095	2	108.0220	0.009	2	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CHHO)(OH)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)(CHHO)(OH)(H)	Cl(CCCH)	109.8330	0.000	1	109.8330	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)2(OC)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)2(OC)(H)	Cl(CCCH)	107.5520	0.286	2	107.5520	0.082	2	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	C(CCHH)(CCHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	107.3750	0.000	1	107.3750	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CH3)(Cl)(H)	C(CC[5]HO)(CClCH)(OH)(H)	Cl(CCCH)	C(CCHO)(CH3)(Cl)(H)	C(CC[5]HO)(CClCH)(OH)(H)	Cl(CCCH)	108.9020	0.000	1	108.9020	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(OH)(H)	Cl(CCCH)	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(OH)(H)	Cl(CCCH)	110.7260	0.570	3	110.7260	0.325	3	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)2(OC)(H)	Cl(CCCH)	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)2(OC)(H)	Cl(CCCH)	108.3140	0.228	2	108.3140	0.052	2	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	C(CCHO)(CHHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	110.6900	0.000	1	110.6900	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CCHO)(OH)(H)	Cl(CCCH)	107.7980	0.000	1	107.7980	0.000	1	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(OS)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)(CH3)(OS)(H)	Cl(CCCH)	109.0915	0.656	4	109.0915	0.430	4	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:2:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:O-2:H-1:	C-4:	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	C(CClCH)(CCHO)(Cl)(H)	C(CClCH)2(OH)(H)	Cl(CCCH)	109.4083	1.015	7	109.4083	1.031	7	109.1089	1.305	27	109.1089	1.305	27	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	Cl(CCCH)	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CH3)(NHS)(H)	Cl(CCCH)	107.5680	0.000	1	107.5680	0.000	1	107.8257	0.468	4	107.8257	0.468	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:3:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(CHHN)(Cl)(H)	C(CClCH)(CCHH)(NCH)(H)	Cl(CCCH)	C(CCHN)(CHHN)(Cl)(H)	C(CClCH)(CCHH)(NCH)(H)	Cl(CCCH)	107.9117	0.811	3	107.9117	0.657	3	107.8257	0.468	4	107.8257	0.468	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:3:2:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-3:O-2:	C-4:	C(CCCO)(CH3)(Cl)(H)	C(CClCH)(CH3)(COO)(OH)	Cl(CCCH)	C(CCCO)(CH3)(Cl)(H)	C(CClCH)(CH3)(COO)(OH)	Cl(CCCH)	108.2500	0.000	1	108.2500	0.000	1	108.2500	0.000	1	108.2500	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Cl-1:Cl-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CCHO)(Cl)2	C(CCl2C)(CH3)2(H)	Cl(CClCC)	C(CCCH)(CCHO)(Cl)2	C(CCl2C)(CH3)2(H)	Cl(CClCC)	109.6930	1.171	2	109.6930	1.371	2	109.6930	1.371	2	109.7748	2.306	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-4:Br-1:	C-4:	C(CBrCC)(CCHH)(Cl)(H)	C(CClCH)(CCHO)(CH3)(Br)	Cl(CCCH)	C(CBrCC)(CCHH)(Cl)(H)	C(CClCH)(CCHO)(CH3)(Br)	Cl(CCCH)	108.5090	0.000	1	108.5090	0.000	1	110.2770	6.252	2	109.7748	2.306	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-4:Br-1:	C-4:	C(CBrCC)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(CH3)(Br)	Cl(CCCH)	C(CBrCC)(CHHO)(Cl)(H)	C(CClCH)(CCHH)(CH3)(Br)	Cl(CCCH)	112.0450	0.000	1	112.0450	0.000	1	110.2770	6.252	2	109.7748	2.306	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:1:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-4:H-1:	C-4:	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CH3)2(H)	Cl(CCCH)	C(CCCH)(CCHN)(Cl)(H)	C(CClCH)(CH3)2(H)	Cl(CCCH)	109.3545	1.743	2	109.3545	3.038	2	109.3545	3.038	2	109.7748	2.306	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:4:	4:	C-4:C-4:Cl-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(CHHO)(CC3)(Cl)(H)	C(CClCH)(CH3)3	Cl(CCCH)	C(CHHO)(CC3)(Cl)(H)	C(CClCH)(CH3)3	Cl(CCCH)	110.8883	1.860	3	110.8883	3.461	3	110.8883	3.461	3	110.9728	2.336	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:1:1:	4:4:4:4:	4:	C[5]-4:C-4:Cl-1:H-1:	C-4:C-4:C-4:C-4:	C-4:	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C(CC[5]ClH)(CH3)3	Cl(CC[5]CH)	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C(CC[5]ClH)(CH3)3	Cl(CC[5]CH)	111.2260	0.000	1	111.2260	0.000	1	111.2260	0.000	1	110.9728	2.336	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:2:1:	4:1:1:1:	4:	C-4:C-4:C-2:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHN)(CH3)(CC)(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CCHN)(CH3)(CC)(Cl)	C(CClCC)(H)3	Cl(CC3)	108.1220	0.000	1	108.1220	0.000	1	108.1220	0.000	1	108.1220	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:2:1:	4:3:3:1:	4:	C-4:C-4:C-2:Cl-1:	C-4:C-3:N-3:H-1:	C-4:	C(CCHN)(CH3)(CC)(Cl)	C(CClCC)(CNO)(NHS)(H)	Cl(CC3)	C(CCHN)(CH3)(CC)(Cl)	C(CClCC)(CNO)(NHS)(H)	Cl(CC3)	106.9570	0.000	1	106.9570	0.000	1	106.9570	0.000	1	106.9570	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:3:1:	3:3:4:1:	4:	C-4:C-4:N-3:Cl-1:	C[6a]-3:N[5]-3:C-4:H-1:	C-4:	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C(C[6a]C[6a]2)(N[5]C[5]2)(CClCN)(H)	Cl(CCCN)	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C(C[6a]C[6a]2)(N[5]C[5]2)(CClCN)(H)	Cl(CCCN)	107.9630	0.000	1	107.9630	0.000	1	107.9630	0.000	1	107.9630	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:3:1:	3:4:3:1:	4:	C-4:C-4:N-3:Cl-1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C(CC[6a]HN)(CH3)(NOO)(Cl)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	Cl(CCCN)	C(CC[6a]HN)(CH3)(NOO)(Cl)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	Cl(CCCN)	110.2800	0.000	2	110.2800	0.000	2	110.2800	0.000	2	110.2800	0.000	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:N-3:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]HN)(CH3)(NOO)(Cl)	C(CClCN)(H)3	Cl(CCCN)	C(CC[6a]HN)(CH3)(NOO)(Cl)	C(CClCN)(H)3	Cl(CCCN)	110.0650	0.000	2	110.0650	0.000	2	110.3540	0.251	3	110.3540	0.251	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:3:1:	4:1:1:1:	4:	C-4:C-4:N-3:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C(CClCN)(H)3	Cl(CCCN)	C(CC[6a]N[5]H)(CH3)(NOO)(Cl)	C(CClCN)(H)3	Cl(CCCN)	110.9320	0.000	1	110.9320	0.000	1	110.3540	0.251	3	110.3540	0.251	3	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:Br-1:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(Br)(H)2	Cl(CC3)	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(Br)(H)2	Cl(CC3)	102.4980	0.216	3	102.4980	0.047	3	102.4980	0.047	3	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	107.4623	0.312	3	107.4623	0.097	3	106.5682	0.414	22	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHH)(CH3)2(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CCHH)(CH3)2(Cl)	C(CClCC)(H)3	Cl(CC3)	106.6483	0.285	6	106.6483	0.081	6	106.5682	0.414	22	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CCHN)(CH3)2(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CCHN)(CH3)2(Cl)	C(CClCC)(H)3	Cl(CC3)	106.4844	0.537	10	106.4844	0.289	10	106.5682	0.414	22	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	105.3600	0.249	2	105.3600	0.062	2	106.5682	0.414	22	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(CClCC)(H)3	Cl(CC3)	106.6590	0.000	1	106.6590	0.000	1	106.5682	0.414	22	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C[5]-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C(CC[5]ClC)(H)3	Cl(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C(CC[5]ClC)(H)3	Cl(CC[5]CC)	107.7160	0.027	2	107.7160	0.001	2	107.7160	0.001	2	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C[6]-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(H)3	Cl(CC[6]CC)	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(H)3	Cl(CC[6]CC)	105.6700	0.208	2	105.6700	0.043	2	106.3293	0.437	8	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:1:1:1:	4:	C[6]-4:C-4:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CH3)2(Cl)	C(CC[6]ClC)(H)3	Cl(CC[6]CC)	C(C[6]C[6]2H)(CH3)2(Cl)	C(CC[6]ClC)(H)3	Cl(CC[6]CC)	106.5490	0.610	6	106.5490	0.372	6	106.3293	0.437	8	106.2303	1.784	35	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:2:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(OC)(H)2	Cl(CC3)	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(OC)(H)2	Cl(CC3)	107.3030	0.000	1	107.3030	0.000	1	107.3183	1.825	6	107.3183	1.825	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:2:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(OH)(H)2	Cl(CC3)	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(OH)(H)2	Cl(CC3)	105.7915	0.350	2	105.7915	0.123	2	107.3183	1.825	6	107.3183	1.825	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:2:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(OC)(H)2	Cl(CC3)	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(OC)(H)2	Cl(CC3)	108.7865	0.098	2	108.7865	0.010	2	107.3183	1.825	6	107.3183	1.825	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:2:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:O-2:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(OH)(H)2	Cl(CC3)	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(OH)(H)2	Cl(CC3)	107.4510	0.000	1	107.4510	0.000	1	107.3183	1.825	6	107.3183	1.825	6	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:3:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:N-3:H-1:H-1:	C-4:	C(CHHN)3(Cl)	C(CClCC)(NCoC)(H)2	Cl(CC3)	C(CHHN)3(Cl)	C(CClCC)(NCoC)(H)2	Cl(CC3)	105.7830	0.000	1	105.7830	0.000	1	105.7830	0.000	1	105.7830	0.000	1	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(CCHH)(Br)(H)	Cl(CC3)	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(CCHH)(Br)(H)	Cl(CC3)	105.1065	0.305	2	105.1065	0.093	2	105.2650	0.122	3	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:Br-1:H-1:	C-4:	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(CClHH)(Br)(H)	Cl(CC3)	C(CBrCH)(CHHO)(CH3)(Cl)	C(CClCC)(CClHH)(Br)(H)	Cl(CC3)	105.5820	0.000	1	105.5820	0.000	1	105.2650	0.122	3	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CC[6a]HH)(CClCC)(H)2	Cl(CC3)	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CC[6a]HH)(CClCC)(H)2	Cl(CC3)	108.0250	0.099	2	108.0250	0.010	2	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	C(CBrHH)(CCHH)(CHHO)(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	108.4450	0.000	1	108.4450	0.000	1	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)2(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	C(CCHH)(CH3)2(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	107.3415	0.327	2	107.3415	0.107	2	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CCHH)(CH3)2(Cl)	C(CClCC)(CCHO)(H)2	Cl(CC3)	C(CCHH)(CH3)2(Cl)	C(CClCC)(CCHO)(H)2	Cl(CC3)	107.2720	0.000	1	107.2720	0.000	1	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(CClCC)(CHHO)(H)2	Cl(CC3)	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(CClCC)(CHHO)(H)2	Cl(CC3)	106.0395	0.383	2	106.0395	0.146	2	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(CClCC)(CCHH)(H)2	Cl(CC3)	106.2270	0.000	1	106.2270	0.000	1	107.1951	0.857	9	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:N-4:H-1:H-1:	C-4:	C(CHHN)3(Cl)	C(CClCC)(NCoCH)(H)2	Cl(CC3)	C(CHHN)3(Cl)	C(CClCC)(NCoCH)(H)2	Cl(CC3)	105.5075	1.988	2	105.5075	3.951	2	105.5075	3.951	2	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C-4:C-4:C-4:Cl-1:	C[4]-4:C-4:H-1:H-1:	C-4:	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(C[4]C[4]2Cl)(CClCC)(H)2	Cl(CC3)	C(CC[4]HH)(CCHH)(CH3)(Cl)	C(C[4]C[4]2Cl)(CClCC)(H)2	Cl(CC3)	103.4355	0.120	2	103.4355	0.014	2	103.4355	0.014	2	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(CCHH)(H)2	Cl(CC[6]CC)	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(CCHH)(H)2	Cl(CC[6]CC)	108.5960	0.000	1	108.5960	0.000	1	108.3390	0.132	2	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C-4:C-4:Cl-1:	C-4:C-4:H-1:H-1:	C-4:	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(CCl3)(H)2	Cl(CC[6]CC)	C(C[6]C[6]2H)(CCHH)(CH3)(Cl)	C(CC[6]ClC)(CCl3)(H)2	Cl(CC[6]CC)	108.0820	0.000	1	108.0820	0.000	1	108.3390	0.132	2	106.3953	2.791	18	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:2:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:N-2:H-1:	C-4:	C(CCHN)(CH3)2(Cl)	C(CClCC)(CCHN)(NS)(H)	Cl(CC3)	C(CCHN)(CH3)2(Cl)	C(CClCC)(CCHN)(NS)(H)	Cl(CC3)	107.4750	0.000	1	107.4750	0.000	1	107.4750	0.000	1	106.6665	1.307	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:2:1:	4:	C-4:C-4:C-4:Cl-1:	C[5]-4:C-4:O-2:H-1:	C-4:	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	Cl(CC3)	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	Cl(CC3)	105.8580	0.000	1	105.8580	0.000	1	105.8580	0.000	1	106.6665	1.307	2	110.4756	10.650	1655	110.4756	10.650	1655
490	490	790	0:SP3_SP-NON_SP3	C	C	Cl	4:4:4:1:	4:4:3:1:	4:	C-4:C-4:C-4:Cl-1:	C-4:C-4:N-3:H-1:	C-4:	C(CCHN)(CH3)2(Cl)	C(CClCC)(CCHO)(NHS)(H)	Cl(CC3)	C(CCHN)(CH3)2(Cl)	C(CClCC)(CCHO)(NHS)(H)	Cl(CC3)	105.3588	0.557	4	105.3588	0.310	4	105.3588	0.310	4	105.3588	0.310	4	110.4756	10.650	1655	110.4756	10.650	1655
490	490	811	0:SP3_SP3_SP3	C	C	B[6a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6,6a]-3:C-4:C-4:	C(B[6a]C[6a,6a]N[6,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](C[6a,6a]C[3x6a]C[6a])(N[6,6a]C[6,6a]C[6])(CCHH)2	C(B[6a]C[6a,6a]N[6,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](C[6a,6a]C[3x6a]C[6a])(N[6,6a]C[6,6a]C[6])(CCHH)2{1|C<4>,1|H<1>,5|C<3>}	116.1955	0.602	2	115.7059	0.406	8	115.7059	0.406	8	115.7812	0.844	16	115.7812	0.844	16	115.7812	0.844	16
490	490	811	0:SP3_SP3_SP3	C	C	B[6a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[6a,6a]-3:N[6,6a]-3:C-4:C-4:	C(B[6a]C[6a,6a]N[6,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](C[6a,6a]C[3x6a]C[6a])(N[6,6a]C[6,6a]C[6])(CCHH)2	C(B[6a]C[6a,6a]N[6,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](C[6a,6a]C[3x6a]C[6a])(N[6,6a]C[6,6a]C[6])(CCHH)2{2|H<1>,5|C<3>}	115.5427	0.606	6	115.7059	0.406	8	115.7059	0.406	8	115.7812	0.844	16	115.7812	0.844	16	115.7812	0.844	16
490	490	811	0:SP3_SP3_SP3	C	C	B[6a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a,6a]-3:C[6a,6a]-3:C-4:C-4:	C(B[6a]C[6a,6a]N[6a,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(CCHH)2	C(B[6a]C[6a,6a]N[6a,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(CCHH)2{1|C<4>,1|H<1>,5|C<3>}	114.6835	1.114	2	115.8565	1.391	8	115.8565	1.391	8	115.7812	0.844	16	115.7812	0.844	16	115.7812	0.844	16
490	490	811	0:SP3_SP3_SP3	C	C	B[6a]	4:4:1:1:	4:1:1:1:	3:3:4:4:	B[6a]-4:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[6a,6a]-3:C[6a,6a]-3:C-4:C-4:	C(B[6a]C[6a,6a]N[6a,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(CCHH)2	C(B[6a]C[6a,6a]N[6a,6a]C)(CH3)(H)2	C(CB[6a]HH)(H)3	B[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(CCHH)2{2|H<1>,5|C<3>}	116.2475	0.982	6	115.8565	1.391	8	115.8565	1.391	8	115.7812	0.844	16	115.7812	0.844	16	115.7812	0.844	16
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:2:4:1:	4:4:2:1:	3:2:4:	N[5a]-3:O-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(OC[6a])(CCHO)(H)	C(CN[5a]HO)(CC3)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHO)	C(N[5a]C[5a]N[5a])(OC[6a])(CCHO)(H)	C(CN[5a]HO)(CC3)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHO){1|H<1>}	111.0020	0.000	1	111.0020	0.000	1	111.0020	0.000	1	111.0020	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C[6a]-3:C-4:	C-4:F-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	C(CC[6a]2N[5a])(F)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]2C)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2(CFHH)	C(CC[6a]2N[5a])(F)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]2C){1|H<1>,2|C<3>}	104.9587	0.437	6	104.9587	0.191	6	104.9587	0.191	6	104.9587	0.191	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	3:4:2:	N[5a]-3:C[5a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:H-1:	C[5a,6a]-3:C-4:N[5a]-2:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(N[5a]N[5a])	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CFFH)	C(CC[5a]C[6a]N[5a])(F)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(N[5a]N[5a]){1|H<1>,2|C<3>}	106.4090	0.000	1	106.4090	0.000	1	106.4090	0.000	1	106.4090	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	110.2420	3.182	2	110.2420	10.125	2	110.3272	2.445	6	110.0756	1.848	10	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	110.0990	0.419	2	110.3697	0.692	4	110.3272	2.445	6	110.0756	1.848	10	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:N[5a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6]C[6]2)(CH3)	C(CN[5a]2C[6])(H)3	N[5a](CN[5a]C[6]C)(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>}	110.6405	1.268	2	110.3697	0.692	4	110.3272	2.445	6	110.0756	1.848	10	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:N[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	N[5a](CC[6a]N[5a]C)(C[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	N[5a](CC[6a]N[5a]C)(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	109.6185	1.831	2	109.6185	3.351	2	109.6983	1.154	4	110.0756	1.848	10	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:1:1:1:	4:3:2:	N[5a]-3:N[5a]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	N[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])2(C[6a]C[6a]2)(CH3)	C(CC[6a]N[5a]2)(H)3	N[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	109.7780	0.293	2	109.7780	0.086	2	109.6983	1.154	4	110.0756	1.848	10	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:2:1:1:	3:2:4:	N[5a]-3:N[5]-3:N[5]-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(CHHO)	C(CN[5a]N[5]2)(ORu)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5]2C)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])2(CHHO)	C(CN[5a]N[5]2)(ORu)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5]2C){2|H<1>}	110.3380	0.000	1	110.3380	0.000	1	110.3380	0.000	1	110.2905	2.894	73	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:2:1:1:	3:2:4:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C)	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C){2|H<1>}	110.3474	1.687	60	110.3474	2.846	60	110.2898	2.935	72	110.2905	2.894	73	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:2:1:1:	3:2:4:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C)	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C){2|H<1>}	110.1348	1.536	6	110.1348	2.358	6	110.2898	2.935	72	110.2905	2.894	73	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:3:4:	4:2:1:1:	3:2:4:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OS)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C)	C(N[5a]C[5a]N[5a])3(CHHO)	C(CN[5a]3)(OS)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]2C){2|H<1>}	109.8693	2.335	6	109.8693	5.452	6	110.2898	2.935	72	110.2905	2.894	73	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	3:3:4:1:	3:2:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:N[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>,1|H<1>}	110.5065	0.325	2	110.5065	0.105	2	110.5065	0.105	2	112.2785	7.812	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	3:3:4:1:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CC[6a]C[5]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CN[5a]2H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH){1|C<4>,1|H<1>}	114.0505	3.282	2	114.0505	10.769	2	114.0505	10.769	2	112.2785	7.812	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	3:3:4:2:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CC[6a]2O)(H)	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CC[6a]2O)(H)	C(C[6a]C[6a]2)2(CN[5a]2H)(OH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH){1|C<4>,1|H<1>}	112.9035	0.882	2	112.9035	0.778	2	112.9035	0.778	2	112.9035	0.778	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	3:4:2:1:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]2H)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH){1|C<4>,1|H<1>}	111.1490	0.037	4	111.1490	0.001	4	111.1490	0.001	4	111.1490	0.001	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	110.6290	0.000	1	110.6290	0.000	1	109.8675	1.119	4	110.2202	1.461	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CC[6a]CH){1|C<3>}	110.9230	0.000	1	110.9230	0.000	1	109.8675	1.119	4	110.2202	1.461	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[6a]CH){1|C<4>,1|H<1>,1|N<3>}	108.8800	0.000	1	108.8800	0.000	1	109.8675	1.119	4	110.2202	1.461	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC[6a]CH){1|C<3>,1|H<1>,1|N<3>}	109.0380	0.000	1	109.0380	0.000	1	109.8675	1.119	4	110.2202	1.461	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:I-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CHHI)(H)	C(CC[6a]N[5a]H)(H)2(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CHHI)(H)	C(CC[6a]N[5a]H)(H)2(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]CH){1|H<1>,2|C<3>}	111.6310	0.000	1	111.6310	0.000	1	111.6310	0.000	1	110.2202	1.461	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH){2|S<2>}	109.7850	1.698	4	109.7850	2.882	4	110.0081	1.905	7	110.2417	1.169	12	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5,5a]H)2(CC[6a]CH){2|S<2>}	109.9210	0.000	1	109.9210	0.000	1	110.0081	1.905	7	110.2417	1.169	12	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH){2|C<3>}	110.4980	1.447	2	110.4980	2.093	2	110.0081	1.905	7	110.2417	1.169	12	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,2|C<3>}	111.1770	0.000	1	111.1770	0.000	1	110.5686	0.129	5	110.2417	1.169	12	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]N[5a]H)(H)3	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH){1|C<3>,1|S<2>}	110.4165	0.134	4	110.4165	0.018	4	110.5686	0.129	5	110.2417	1.169	12	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:2:1:1:	2:2:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:Se-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	N[5a](N[5a]C[5a])2(CC[6a]CH)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CSeHH)(H)	C(CC[6a]N[5a]H)(SeC[6a])(H)2	N[5a](N[5a]C[5a])2(CC[6a]CH){1|C<3>,1|H<1>}	110.7550	0.000	1	110.7550	0.000	1	110.7550	0.000	1	110.7550	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:2:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5a]H)(OS)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHO)(H)	C(CC[6a]N[5a]H)(OS)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CH){1|C<3>}	111.7950	0.000	1	111.7950	0.000	1	111.7950	0.000	1	112.2747	0.434	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:2:1:1:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CHHO)(H)	C(CN[5a]2H)(OH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CHHO)(H)	C(CN[5a]2H)(OH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH){1|C<4>,1|H<1>}	112.5145	0.723	2	112.5145	0.523	2	112.5145	0.523	2	112.2747	0.434	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]CH){2|C<3>,2|H<1>}	110.1670	0.454	2	110.1670	0.206	2	110.1670	0.206	2	110.0190	0.169	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(COO)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]N[5a]H)(COO)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]CH)	109.7230	0.000	1	109.7230	0.000	1	109.7230	0.000	1	110.0190	0.169	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:2:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CC[6a]O)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>,1|N<3>}	109.2760	0.000	1	109.2760	0.000	1	108.7480	0.558	2	108.7480	0.558	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:2:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(COO)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CH){1|N<3>}	108.2200	0.000	1	108.2200	0.000	1	108.7480	0.558	2	108.7480	0.558	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>,1|H<1>}	108.1920	0.000	1	108.1920	0.000	1	109.0080	0.634	3	110.6280	10.920	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]N[5a]H)(COO)2(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]CH){2|H<1>}	109.4160	0.519	2	109.4160	0.269	2	109.0080	0.634	3	110.6280	10.920	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:3:1:	3:2:4:	N[5a]-3:N[5]-3:C-4:H-1:	C-4:C[6a]-3:O-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CC[6a]HO)(H)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(OZn2)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CC[6a]HO)(H)	C(CN[5a]N[5]H)(C[6a]C[6a]2)(OZn2)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH){1|C<4>,1|H<1>}	115.4880	0.000	1	115.4880	0.000	1	115.4880	0.000	1	110.6280	10.920	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:3:1:	3:3:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH){1|H<1>,2|C<3>}	110.2415	0.443	2	110.2415	0.197	2	110.2415	0.197	2	110.2415	0.197	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:3:2:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCCO)(H)	C(CC[6a]N[5a]H)(COO)2(OH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]CH){1|H<1>,2|C<3>}	112.1760	0.000	1	112.1760	0.000	1	112.1760	0.000	1	112.1760	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:4:1:	3:2:4:	N[5a]-3:N[5]-3:C-4:H-1:	C-4:O-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCHO)(H)	C(CN[5a]N[5]H)(OZn2)(CC3)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCHO)(H)	C(CN[5a]N[5]H)(OZn2)(CC3)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH){1|C<4>,1|H<1>}	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	115.0230	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:3:4:4:	3:2:4:	N[5a]-3:N[5]-3:C-4:H-1:	C-4:S-3:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCCS)(H)	C(CN[5a]N[5]H)(SZn2)(CH3)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5]CH)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCCS)(H)	C(CN[5a]N[5]H)(SZn2)(CH3)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5]CH){1|C<3>,1|H<1>}	113.4640	0.000	1	113.4640	0.000	1	113.4640	0.000	1	113.4640	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:1:1:	2:2:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:H-1:I-1:	N[5a]-2:N[5a]-2:C-4:	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CH3)(H)(I)	N[5a](N[5a]C[5a])2(CC[6a]CH)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CH3)(H)(I)	N[5a](N[5a]C[5a])2(CC[6a]CH){1|C<3>,1|H<1>}	108.4140	0.000	1	108.4140	0.000	1	108.4140	0.000	1	108.4140	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:H-1:I-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CHHO)(H)(I)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHI)(H)	C(CC[6a]N[5a]H)(CHHO)(H)(I)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH){1|C<3>}	106.1770	0.000	1	106.1770	0.000	1	106.1770	0.000	1	106.1770	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C[5a]-3:C-4:H-1:	C-4:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CC[5a]CH)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C(CC[5a]N[5a]H)(C[6]C[6]2H)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(CC[5a]CH){2|C<3>,2|H<1>,3|C<4>}	110.5910	0.081	2	110.5910	0.006	2	110.5910	0.006	2	110.5910	0.006	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:2:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHO)(H)	C(CC[6a]N[5a]H)(CHHO)(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH){1|C<4>}	111.7010	0.000	1	111.7010	0.000	1	111.7010	0.000	1	114.6245	17.094	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:2:1:	3:2:4:	N[5a]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCHO)(H)	C(CN[5a]N[5]H)(CC3)(OAl)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CCHO)(H)	C(CN[5a]N[5]H)(CC3)(OAl)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]CH){1|C<4>,1|H<1>}	117.5480	0.000	1	117.5480	0.000	1	117.5480	0.000	1	114.6245	17.094	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:3:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	108.2700	0.000	1	108.2700	0.000	1	109.9060	2.018	3	109.9060	2.018	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:3:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CH){1|C<4>}	110.7240	0.148	2	110.7240	0.022	2	109.9060	2.018	3	109.9060	2.018	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:3:1:	3:3:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]CH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CCHN)(H)	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]CH){1|H<1>}	110.7460	0.000	1	110.7460	0.000	1	110.7460	0.000	1	110.7460	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:4:2:	3:2:4:	C[6a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(CCCO)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]CH)	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(CCCO)(H)	C(CC[6a]N[5a]H)(CH3)2(OH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]CH){2|H<1>}	113.7810	0.000	1	113.7810	0.000	1	113.7810	0.000	1	114.4182	0.779	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:4:2:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:C-4:S-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CCCS)(H)	C(CN[5a]2H)(CH3)2(SZn)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CCCS)(H)	C(CN[5a]2H)(CH3)2(SZn)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]CH){1|C<4>,1|H<1>}	114.5260	0.610	2	114.5260	0.372	2	114.5775	0.869	4	114.4182	0.779	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:1:	4:4:4:2:	3:2:4:	N[5a]-3:N[5a]-3:C-4:H-1:	C-4:C-4:C-4:S-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])2(CCCS)(H)	C(CN[5a]2H)(CH3)2(SZn)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]CH)	C(N[5a]C[5a]N[5a])2(CCCS)(H)	C(CN[5a]2H)(CH3)2(SZn)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]CH){1|C<3>,1|H<1>}	114.6290	1.492	2	114.6290	2.226	2	114.5775	0.869	4	114.4182	0.779	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:2:	4:4:1:1:	3:2:4:	N[5a]-3:C[6a]-3:C-4:C-2:	C-4:C-4:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	C(CC[6a]N[5a]C)(CH3)(F)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CC)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCFH)(CN)	C(CC[6a]N[5a]C)(CH3)(F)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]CC){1|C<3>}	110.0130	0.000	1	110.0130	0.000	1	110.0130	0.000	1	110.0130	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[5a]-3:N[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(CH3)2	C(CC[5a]N[5a]C)(H)3	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CC)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(CH3)2	C(CC[5a]N[5a]C)(H)3	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CC){1|C<4>}	108.4168	1.098	10	108.4168	1.205	10	108.4168	1.205	10	108.8760	1.313	20	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	C[6a]-3:N[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[6a]C[6a]N[6a])(N[5a]C[5a]S[5a])(CH3)2	C(CC[6a]N[5a]C)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CC)	C(C[6a]C[6a]N[6a])(N[5a]C[5a]S[5a])(CH3)2	C(CC[6a]N[5a]C)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CC){2|C<3>}	109.4040	0.750	2	109.4040	0.562	2	109.4040	0.562	2	108.8760	1.313	20	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:3:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C[5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(N[5a]C[5a]S[5a])(C[5a]N[5a]2)(CH3)2	C(CC[5a]N[5a]C)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5a]CC)	C(N[5a]C[5a]S[5a])(C[5a]N[5a]2)(CH3)2	C(CC[5a]N[5a]C)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5a]CC){2|C<3>}	109.3180	1.153	8	109.3180	1.330	8	109.3180	1.330	8	108.8760	1.313	20	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:3:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CN[5a]HH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C(C[6a]C[6a]2)2(CN[5a]HH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	112.6700	0.000	1	112.6700	0.000	1	112.6700	0.000	1	112.6700	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:3:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]2O)(H)2	C(C[6a]C[6a]2)2(CN[5a]HH)(OH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:3:4:4:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5a]2C)(H)2	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[5a]2C)(H)2	C(C[5a]C[5a]N[5a])2(CN[5a]HH)(CH3)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	113.0535	0.510	2	113.0535	0.260	2	113.0535	0.260	2	113.0535	0.260	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|N<3>}	113.3265	1.166	2	113.3265	1.360	2	113.3265	1.360	2	113.3265	1.360	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCFF)	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCFF){1|Br<1>,1|H<1>}	113.6875	0.453	2	113.6875	0.205	2	113.2885	0.290	4	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:F-1:F-1:	N[5a]-3:C-4:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF)	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	C(N[5a]C[5a]N[5a])(CN[5a]FF)(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF){1|C<3>}	112.8895	0.169	2	112.8895	0.029	2	113.2885	0.290	4	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HH)(H)2	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.9610	0.000	1	112.9610	0.000	1	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>}	112.5360	0.000	1	112.5360	0.000	1	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	112.6190	0.000	1	112.6190	0.000	1	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>,1|N<3>}	111.8499	0.958	7	111.8929	0.801	8	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>,1|N<3>}	112.1940	0.000	1	111.8929	0.801	8	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCHH){2|C<4>}	111.5690	0.000	1	111.5690	0.000	1	112.0690	0.675	12	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	110.0340	0.502	2	110.0340	0.252	2	111.3368	1.423	6	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.9190	0.000	1	111.9190	0.000	1	111.3368	1.423	6	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	111.8490	0.000	1	111.8490	0.000	1	111.3368	1.423	6	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>}	113.0210	0.000	1	113.0210	0.000	1	111.3368	1.423	6	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5]HH)(H)2	C(N[5]C[5]N[5])(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|N<3>}	111.1640	0.000	1	111.1640	0.000	1	111.3368	1.423	6	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	111.5815	0.268	2	111.5815	0.072	2	111.5815	0.072	2	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	110.0830	0.000	1	110.0830	0.000	1	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	112.1220	0.707	2	112.1220	0.500	2	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){1|Cl<1>,1|N<3>}	111.0120	1.785	2	111.6011	0.763	8	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){1|I<1>,1|N<3>}	112.1055	0.378	2	111.6011	0.763	8	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){1|N<2>,1|N<3>}	112.2500	0.000	1	111.6011	0.763	8	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){2|N<3>}	111.4413	0.394	3	111.6011	0.763	8	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|H<1>}	113.6540	1.324	2	113.6540	1.752	2	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	111.5112	1.235	13	111.5112	1.525	13	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]N[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(H)2	C(N[5a]N[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	112.7320	0.680	2	112.7320	0.463	2	111.7698	1.463	28	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CN[6a]HH)(H)2	C(N[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	111.8670	0.000	1	111.8670	0.000	1	111.7486	0.774	5	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CN[6a]HH)(H)2	C(N[6a]C[6a]N[6a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CN[6a]HH)(H)2	C(N[6a]C[6a]N[6a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	111.7190	1.013	4	111.7190	1.026	4	111.7486	0.774	5	111.8801	1.209	58	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C(C[5]N[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	111.2850	0.000	1	111.2850	0.000	1	111.6585	0.279	2	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CC[5]HH)(H)2	C(C[5]N[5]O[5])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.0320	0.000	1	112.0320	0.000	1	111.6585	0.279	2	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC[5a]HH)(H)2	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,3|C<3>}	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	113.7740	0.000	1	113.7740	0.000	1	113.4222	1.789	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	112.8810	0.000	1	112.8810	0.000	1	113.4222	1.789	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	114.5420	0.164	2	114.5420	0.027	2	113.4222	1.789	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	111.3720	0.000	1	111.3720	0.000	1	113.4222	1.789	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	111.4550	0.000	1	111.4550	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH){1|N<3>}	112.1900	0.000	1	112.1900	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|N<3>,2|C<3>}	112.5210	0.000	1	112.5210	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){1|N<3>,2|C<3>}	111.0655	0.042	2	111.0655	0.002	2	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)2(CCHH){2|C<3>}	112.2480	0.000	1	112.2480	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	111.8850	0.000	1	111.8850	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH){1|C<3>,1|H<1>}	113.0965	0.763	2	113.0965	0.582	2	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	113.7620	0.000	1	113.7620	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[6a]N[5a])2(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[6a]N[5a])2(CCHH){4|C<3>}	112.3010	0.000	1	112.3010	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	112.7123	1.112	9	112.7123	1.236	9	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CC[6a]HH)(H)2	C(C[6a]C[6a]N[6a])(CN[5a]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	112.0630	0.000	1	112.0630	0.000	1	112.4362	0.954	21	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	112.7360	0.000	1	112.7360	0.000	1	112.4240	0.195	2	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.1120	0.000	1	112.1120	0.000	1	112.4240	0.195	2	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	112.9100	0.000	1	112.9100	0.000	1	112.0464	0.673	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|N<2>,2|H<1>}	110.9260	0.000	1	111.9313	0.819	3	112.0464	0.673	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.4340	0.349	2	111.9313	0.819	3	112.0464	0.673	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){4|C<3>}	111.5280	0.000	1	111.5280	0.000	1	112.0464	0.673	5	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CN[5]HH)(H)2	C(N[5]C[5]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	109.9530	0.000	1	109.9530	0.000	1	109.9530	0.000	1	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	110.5720	0.000	1	110.5720	0.000	1	110.5720	0.000	1	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	111.0785	0.612	2	111.0785	0.374	2	111.8504	0.582	10	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)2(CCHH)	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)2(CCHH){2|C<3>}	111.8395	0.657	4	111.8395	0.431	4	111.8504	0.582	10	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.5035	0.009	2	112.5035	0.000	2	111.8504	0.582	10	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	112.8520	0.000	1	112.8520	0.000	1	111.8504	0.582	10	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	C(N[5a]C[5a]2)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]H)2(CCHH)	111.1300	0.000	1	111.1300	0.000	1	111.8504	0.582	10	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CN[5a]HH)(H)2	C(N[5a]Ge[5a]C[5a])(CN[5a]HH)(H)2	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CN[5a]HH)(H)2	C(N[5a]Ge[5a]C[5a])(CN[5a]HH)(H)2	N[5a](Ge[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]C)(CCHH){2|C<3>}	112.4520	1.508	2	112.4520	2.273	2	112.4520	2.273	2	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	111.2520	0.000	1	111.2520	0.000	1	111.5670	0.215	4	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[6]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	111.6720	0.506	3	111.6720	0.256	3	111.5670	0.215	4	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	Se-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CSeHH)(H)2	C(SeC[6a]Pd)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CSeHH)(H)2	C(SeC[6a]Pd)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CCHH){1|H<1>,3|C<3>}	114.1920	0.000	1	114.1920	0.000	1	114.1920	0.000	1	112.2024	1.225	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	4:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	B[5a]-4:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]H)(CCHH)	C(N[5a]B[5a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]H)(CCHH){1|C<3>}	112.5750	3.473	2	112.5750	12.064	2	112.5750	12.064	2	112.5750	12.064	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.4290	0.000	1	112.4290	0.000	1	111.6035	1.363	2	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	110.7780	0.000	1	110.7780	0.000	1	111.6035	1.363	2	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	110.6350	0.000	1	110.6350	0.000	1	111.1887	0.700	3	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	111.4655	0.969	2	111.4655	0.940	2	111.1887	0.700	3	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.3217	0.377	3	112.3217	0.142	3	111.9420	0.671	4	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	110.8030	0.000	1	110.8030	0.000	1	111.9420	0.671	4	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.3810	0.000	1	111.3810	0.000	1	112.0090	0.268	6	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.4340	0.257	2	112.4340	0.066	2	112.0090	0.268	6	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	111.9350	0.500	3	111.9350	0.250	3	112.0090	0.268	6	111.7730	0.546	15	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[5a]HO)(H)2	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	111.4590	0.000	1	111.4590	0.000	1	111.4590	0.000	1	111.8065	1.067	19	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	111.9863	0.439	7	111.9863	0.193	7	111.9863	0.193	7	111.8065	1.067	19	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OC)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	111.6543	1.378	10	111.6543	1.899	10	111.7236	1.762	11	111.8065	1.067	19	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC[6a]HO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(OH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.4170	0.000	1	112.4170	0.000	1	111.7236	1.762	11	111.8065	1.067	19	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:3:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCC)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|C<3>}	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	111.9670	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:3:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.4135	0.073	2	112.4135	0.005	2	112.4135	0.005	2	112.4135	0.005	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:3:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){2|H<1>,4|C<3>}	111.8690	0.000	1	111.8690	0.000	1	111.8690	0.000	1	111.8690	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	113.1810	0.000	1	113.1810	0.000	1	113.1810	0.000	1	113.1810	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(CN)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.3290	0.000	1	112.3290	0.000	1	112.3290	0.000	1	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(CN[5a]HH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	111.3870	0.000	1	111.3870	0.000	1	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CCHH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.1610	0.000	1	112.1610	0.000	1	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CC[3]CH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	114.2755	0.474	2	114.2755	0.225	2	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CHHN)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	114.8160	0.000	1	114.8160	0.000	1	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(CN[5]HH)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.9900	0.000	1	112.9900	0.000	1	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)2(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.5094	1.220	30	112.5094	1.488	30	112.6441	1.597	36	112.6356	1.556	37	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	3:4:4:4:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	N[5a]-3:C-4:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]CC)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN[5a]CC)(H)2	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	113.6330	0.000	1	113.6330	0.000	1	113.6330	0.000	1	113.6330	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|C<3>}	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Br-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.6620	0.000	1	112.3580	0.185	2	112.3580	0.185	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Br-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.0540	0.000	1	112.3580	0.185	2	112.3580	0.185	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH){1|H<1>,3|C<3>}	109.9880	0.000	1	109.9880	0.000	1	111.5285	4.746	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	113.0690	0.000	1	113.0690	0.000	1	111.5285	4.746	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Br<1>,1|C<4>}	111.6710	0.000	1	111.8810	0.088	2	112.0255	0.242	4	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	112.0910	0.000	1	111.8810	0.088	2	112.0255	0.242	4	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:F-1:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CF3)(H)2	C(CN[5a]HH)(F)3	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH){1|C<4>,1|O<2>}	112.1700	0.745	2	112.1700	0.555	2	112.0255	0.242	4	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCHH){2|C<3>,2|N<2>}	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(CCHH){4|C<3>}	113.0810	0.000	1	113.0810	0.000	1	111.6877	1.685	3	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	111.4690	0.000	1	110.9910	0.457	2	111.6877	1.685	3	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	110.5130	0.000	1	110.9910	0.457	2	111.6877	1.685	3	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	111.9930	0.000	1	112.6665	0.907	2	112.6665	0.907	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	113.3400	0.000	1	112.6665	0.907	2	112.6665	0.907	2	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]N[5a,5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,5a]C[6a])(N[5a]N[5a,5a])(CCHH){1|N<2>,3|C<3>}	111.7120	0.000	1	111.7120	0.000	1	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.2390	0.000	1	111.2390	0.000	1	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	112.4690	0.731	2	112.4690	0.535	2	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>}	112.8770	0.000	1	112.8770	0.000	1	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH){1|I<1>}	109.9930	0.000	1	110.0910	0.019	2	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH){1|N<3>}	110.1890	0.000	1	110.0910	0.019	2	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	111.6565	0.029	2	111.6565	0.001	2	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	111.0760	0.000	1	111.0760	0.000	1	111.5337	0.959	10	111.7583	1.009	24	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	114.1335	0.397	2	114.1335	0.157	2	114.1335	0.157	2	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Br-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CBrHH)(H)2	C(CN[5a]HH)(Br)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.3290	0.000	1	112.3290	0.000	1	112.3290	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	113.4310	0.000	1	113.4310	0.000	1	113.4310	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	113.5710	0.000	1	113.5710	0.000	1	113.4235	0.044	2	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	113.2760	0.000	1	113.2760	0.000	1	113.4235	0.044	2	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Cl-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CClHH)(H)2	C(CN[5a]HH)(Cl)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	113.1120	0.000	1	113.1120	0.000	1	113.1120	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](B[5a]C[3x3,4,3x5,14x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](B[5a]C[3x3,4,3x5,14x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<4>,1|H<1>,2|C<3>,4|B<6>}	113.1153	0.770	4	113.1153	0.593	4	112.7793	0.627	6	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	B[5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](B[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](B[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<4>,1|H<1>,2|C<3>,5|B<6>}	112.1075	0.009	2	112.1075	0.000	2	112.7793	0.627	6	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH)	C(N[5a]C[5a,5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,2|C<3>,3|S<2>}	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6])(CCHH)	C(N[5a]C[5a,5a]C[5a,6])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6]C[5a,6]C[6])(CCHH){1|O<1>,1|S<1>,4|S<2>}	112.3495	0.555	2	112.3495	0.308	2	112.3495	0.308	2	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,5a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a,5a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH){1|C<3>,1|S<2>}	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|O<1>,2|C<3>}	112.4330	0.000	1	112.4330	0.000	1	112.5318	0.291	4	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.5647	0.656	3	112.5647	0.430	3	112.5318	0.291	4	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:B[5a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	112.7108	0.570	23	112.7108	0.325	23	112.8853	0.307	73	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:B[5a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	112.9078	0.513	32	112.9078	0.263	32	112.8853	0.307	73	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:B[5a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]B[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.0681	0.566	18	113.0681	0.321	18	112.8853	0.307	73	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|C<4>,3|C<3>,3|H<1>}	112.1750	0.000	1	112.1750	0.000	1	112.1750	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	113.3580	0.001	2	113.3580	0.000	2	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	112.6913	1.135	11	112.6913	1.289	11	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH){6|C<3>}	112.7510	0.000	1	112.7510	0.000	1	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	111.8390	0.000	1	112.4417	0.887	4	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	113.7870	0.000	1	112.4417	0.887	4	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,5|C<3>}	112.0705	0.462	2	112.4417	0.887	4	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(CCHH){1|H<1>,4|C<3>}	113.1890	0.000	1	113.1890	0.000	1	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|Br<1>,1|H<1>,4|C<3>}	111.8730	0.000	1	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<2>,1|H<1>,4|C<3>}	112.6193	0.559	3	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	112.6129	0.744	7	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|Cl<1>,1|H<1>,4|C<3>}	112.1440	0.000	1	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,1|N<2>,4|C<3>}	113.1340	0.786	2	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,5|C<3>}	113.8260	0.000	1	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Br<1>,4|C<3>}	112.9120	0.000	1	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.4342	0.952	89	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){6|C<3>}	112.9640	0.000	1	112.4790	0.841	106	112.5184	0.857	125	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	111.7080	0.000	1	111.9405	0.108	2	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	112.1730	0.000	1	111.9405	0.108	2	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	112.9250	0.618	2	112.4310	0.459	4	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	111.9370	0.139	2	112.4310	0.459	4	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	111.8223	1.409	6	112.3715	2.248	10	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	113.1953	1.389	4	112.3715	2.248	10	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCHH){1|H<1>,3|C<3>}	111.7000	0.000	1	111.7000	0.000	1	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|C<3>,1|N<2>,1|O<1>,2|N<3>}	111.6450	0.000	1	112.3933	0.684	9	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	111.9953	0.533	3	112.3933	0.684	9	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	112.7818	0.882	5	112.3933	0.684	9	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	112.0925	1.023	11	112.0925	1.046	11	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){4|C<3>}	112.1860	0.000	1	112.1860	0.000	1	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.2463	0.619	4	112.2463	0.383	4	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	113.0460	0.000	1	113.0460	0.000	1	112.2743	0.968	43	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	112.1770	0.000	1	112.1770	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	112.6380	0.000	1	112.6380	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,6a]S)2(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a,6a]S)2(CCHH){2|C<3>}	111.5140	0.000	1	111.5140	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,1|O<2>}	110.8330	0.000	1	110.8330	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	112.4630	0.000	1	112.8675	0.327	2	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	113.2720	0.000	1	112.8675	0.327	2	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)2(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C)2(CCHH){1|C<3>,1|C<4>}	112.9030	0.000	1	112.9030	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	107.4485	7.048	2	107.4485	49.671	2	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	111.9110	0.634	5	111.9110	0.402	5	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|C<3>}	111.9725	0.371	4	111.9958	0.106	5	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|S<2>}	112.0890	0.000	1	111.9958	0.106	5	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	113.3630	0.000	1	113.3630	0.000	1	111.6797	5.140	20	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:I-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CHHI)(H)2	C(CN[5a]HH)(H)2(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CHHI)(H)2	C(CN[5a]HH)(H)2(I)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	114.3650	0.000	1	114.3650	0.000	1	114.3650	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:I-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHI)(H)2	C(CN[5a]HH)(H)2(I)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHI)(H)2	C(CN[5a]HH)(H)2(I)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	106.7790	0.000	1	106.7790	0.000	1	106.7790	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Se-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CSeHH)(H)2	C(CN[5a]HH)(Se)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CSeHH)(H)2	C(CN[5a]HH)(Se)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	112.5282	1.203	286	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:F-1:F-1:	C-4:O-2:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF)	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF){1|C<3>}	113.9680	0.000	1	113.9680	0.000	1	114.4105	0.392	2	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:F-1:F-1:	C-4:O-2:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCFF)	C(N[5a]C[5a]N[5a])(CFFO)(F)2	C(CN[5a]FF)(OC[6a])(F)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCFF){1|C<3>}	114.8530	0.000	1	114.8530	0.000	1	114.4105	0.392	2	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:F-1:F-1:	C-4:S-2:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CFFS)(F)2	C(CN[5a]FF)(SC[6a])(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF)	C(N[5a]C[5a]N[5a])(CFFS)(F)2	C(CN[5a]FF)(SC[6a])(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCFF){1|C<3>}	111.8730	0.000	1	111.8730	0.000	1	111.8730	0.000	1	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCHH){1|C<3>}	112.7740	0.000	1	112.7740	0.000	1	112.7740	0.000	1	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.1700	0.000	1	111.1700	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.0310	0.000	1	111.6385	0.308	2	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	111.2460	0.000	1	111.6385	0.308	2	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH){1|C<4>}	111.5330	0.000	1	111.5330	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	113.3700	0.000	1	113.3700	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH){1|H<1>}	111.2920	0.000	1	111.2920	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH){1|S<2>}	110.8572	1.101	4	110.8572	1.211	4	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	111.3040	1.517	2	111.3040	2.303	2	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	113.1460	0.703	2	113.1460	0.494	2	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|C<2>,2|C<3>}	111.7365	0.022	2	111.7365	0.000	2	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	113.2590	0.000	1	113.2590	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	110.4785	5.136	2	111.4897	6.105	7	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	111.8942	1.360	5	111.4897	6.105	7	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH){1|C<3>}	111.7745	1.180	4	111.7745	1.393	4	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.8520	0.000	1	112.8520	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CCHH){2|C<4>}	113.6550	0.000	1	113.6550	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.3950	0.000	1	112.3950	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	111.1170	0.000	1	111.1170	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCHH){2|H<1>}	113.1830	0.000	1	113.1830	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	111.3420	0.000	1	111.3420	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCHH)	111.6910	0.000	1	111.6910	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OP)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OP)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.9900	0.000	1	112.9900	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OP)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OP)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	112.3420	0.000	1	112.3420	0.000	1	111.8594	1.954	37	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	112.8215	1.315	2	112.8215	1.728	2	112.4700	2.526	4	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHS)(H)2	C(CN[5a]HH)(SS)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHS)(H)2	C(CN[5a]HH)(SS)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.1185	2.314	2	112.1185	5.356	2	112.4700	2.526	4	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Se-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CSeHH)(H)2	C(CN[5a]HH)(SeC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CSeHH)(H)2	C(CN[5a]HH)(SeC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.5575	1.340	2	112.5575	1.796	2	112.5575	1.796	2	112.0252	2.036	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.8120	0.000	1	112.8120	0.000	1	112.2550	2.759	4	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	109.8410	0.000	1	109.8410	0.000	1	112.2550	2.759	4	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	113.1835	0.644	2	113.1835	0.415	2	112.2550	2.759	4	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<2>}	112.6410	0.000	1	112.6410	0.000	1	112.7790	0.038	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.9170	0.000	1	112.9170	0.000	1	112.7790	0.038	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.8965	0.189	2	112.8965	0.036	2	112.8965	0.036	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	111.2280	0.274	2	111.2280	0.075	2	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH){1|H<1>,4|C<3>}	113.4120	0.000	1	113.4120	0.000	1	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	112.3923	0.446	3	112.3923	0.199	3	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	112.6360	0.000	1	112.6360	0.000	1	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.1815	1.671	2	112.1815	2.792	2	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.3490	0.000	1	112.3490	0.000	1	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	111.5076	0.731	5	111.5076	0.535	5	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	111.8770	0.133	2	111.8770	0.018	2	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	113.5185	0.161	2	113.5185	0.026	2	112.1433	0.842	19	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	112.5533	1.042	7	112.5533	1.086	7	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	110.9870	0.000	1	110.9870	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH){3|C<3>}	113.7260	0.000	1	113.7260	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH){1|H<1>}	112.9850	0.062	2	112.9850	0.004	2	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.4576	1.140	16	112.4576	1.300	16	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]N[5a]Ru)(C[5a]C[5a]H)(CCHH){1|H<1>}	113.9560	0.000	1	113.9560	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OC[6a])(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.4805	0.575	2	112.4805	0.330	2	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]2)2(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]2)2(CCHH){2|Br<1>,2|C<3>,2|S<2>}	111.8150	0.000	1	111.8150	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	112.1870	0.000	1	112.1870	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	112.4245	0.316	2	112.4245	0.100	2	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>}	111.8140	0.000	1	111.8140	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|C<4>}	110.9880	0.000	1	112.0032	0.478	5	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.2570	0.457	4	112.0032	0.478	5	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	112.4160	0.000	1	112.4160	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	111.8700	0.000	1	111.8700	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]N[5a]H)2(CCHH)	111.7040	0.000	1	111.7040	0.000	1	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OS)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHO)(H)2	C(CN[5a]HH)(OS)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	113.1190	0.168	2	113.1190	0.028	2	112.4379	0.880	45	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OC)(H)2	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	113.1930	0.699	2	113.1930	0.488	2	113.1313	0.255	3	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]N[5a])(CHHO)(H)2	C(CN[5a]HH)(OH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	113.0080	0.000	1	113.0080	0.000	1	113.1313	0.255	3	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:H-1:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CHOO)(H)2	C(CN[5a]HH)(OH)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CHOO)(H)2	C(CN[5a]HH)(OH)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.8890	0.000	1	112.8890	0.000	1	112.8890	0.000	1	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	111.5465	0.269	2	111.5465	0.073	2	111.5465	0.073	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	113.2250	0.000	1	113.2250	0.000	1	113.2250	0.000	1	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SC[6])(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SC[6])(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	109.4870	0.000	1	109.4870	0.000	1	110.1450	0.866	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SC[6a])(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	110.8030	0.000	1	110.8030	0.000	1	110.1450	0.866	2	112.3196	1.025	82	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:4:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:Se-2:C-4:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CSeCH)(H)2	C(CN[5a]HH)(SeC[6a])(CC3)(H)	N[5a](N[5a]C[5a])2(CCHH)	C(N[5a]N[5a]2)(CSeCH)(H)2	C(CN[5a]HH)(SeC[6a])(CC3)(H)	N[5a](N[5a]C[5a])2(CCHH){1|C<3>,1|H<1>}	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6080	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(OC[6a])(CHHO)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(OC[6a])(CHHO)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.7510	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:2:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:O-2:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(OC[6a])(CC3)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(OC[6a])(CC3)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	111.9250	0.185	2	111.9250	0.034	2	111.9250	0.034	2	111.9250	0.034	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH)	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH){2|C<3>}	111.8610	0.731	2	111.8610	0.535	2	111.8610	0.535	2	111.9347	0.284	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH)	C(N[5a]N[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH){2|C<3>}	112.0820	0.000	1	112.0820	0.000	1	112.0820	0.000	1	111.9347	0.284	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:Br-1:Br-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	C(CN[5a]HH)(CC[6a]O)(Br)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CBr2C)(H)2	C(CN[5a]HH)(CC[6a]O)(Br)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	114.9910	0.000	1	114.9910	0.000	1	114.9910	0.000	1	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:Br-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	C(CN[5a]HH)(CC[6a]O)(Br)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CBrCH)(H)2	C(CN[5a]HH)(CC[6a]O)(Br)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	110.3860	0.000	1	110.3860	0.000	1	110.3860	0.000	1	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>,2|C<4>}	111.3900	0.000	1	111.3900	0.000	1	111.3900	0.000	1	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.7710	0.000	1	112.7710	0.000	1	111.9650	1.375	13	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	111.8978	1.198	12	111.8978	1.436	12	111.9650	1.375	13	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	111.5930	0.000	1	111.7255	0.035	2	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.8580	0.000	1	111.7255	0.035	2	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	112.0802	0.747	14	112.0802	0.558	14	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.6170	0.187	2	112.4483	0.103	3	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.1110	0.000	1	112.4483	0.103	3	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	112.9330	0.000	1	112.9330	0.000	1	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.4620	0.000	1	112.4620	0.000	1	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.1260	0.851	2	112.1260	0.725	2	112.1550	0.437	23	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NAlC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NAlC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.0780	0.000	1	111.0780	0.000	1	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.9870	0.000	1	112.9870	0.000	1	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	113.5610	0.000	1	113.5610	0.000	1	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	111.2930	0.604	2	111.2930	0.365	2	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.4300	0.220	3	112.4300	0.049	3	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	110.2860	0.000	1	110.2860	0.000	1	111.9764	1.151	9	112.0680	0.994	49	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	111.5500	1.186	6	111.5500	1.407	6	111.5500	1.407	6	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.8410	0.000	1	112.8410	0.000	1	112.9657	0.143	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	113.0280	0.512	2	113.0280	0.262	2	112.9657	0.143	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.0980	2.188	2	112.0980	4.786	2	112.3421	0.595	12	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	112.6830	0.000	1	112.6830	0.000	1	112.3421	0.595	12	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	112.1350	0.510	3	112.1350	0.260	3	112.3421	0.595	12	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.4702	0.395	6	112.4702	0.156	6	112.3421	0.595	12	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	114.1490	0.000	1	114.1490	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]N)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]N)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.2253	1.735	3	112.2253	3.011	3	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CC[6a]O)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	111.7780	0.488	3	111.7780	0.238	3	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	124.4650	0.000	1	124.4650	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CNO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	111.6705	0.515	2	111.6705	0.266	2	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	111.0340	0.000	1	111.0340	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	111.8940	0.000	1	111.8940	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	112.1180	0.000	1	112.1180	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(COO)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	111.9840	0.000	1	111.9840	0.000	1	112.9282	12.013	14	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCdC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCdC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Cd<6>,2|C<3>}	110.2220	0.898	2	110.2220	0.806	2	111.1033	2.733	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCoC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCoC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Co<5>,2|C<3>}	112.8660	0.000	1	112.8660	0.000	1	111.1033	2.733	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.5180	0.000	1	112.5180	0.000	1	111.3060	2.938	2	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CHHN)(H)2	C(CN[5a]HH)(NC[6a]H)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CHHN)(H)2	C(CN[5a]HH)(NC[6a]H)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	110.0940	0.000	1	110.0940	0.000	1	111.3060	2.938	2	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	112.8860	0.000	1	112.8860	0.000	1	113.1844	1.371	5	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.5610	0.000	1	112.5610	0.000	1	113.1844	1.371	5	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	114.5210	0.000	1	114.5210	0.000	1	113.1844	1.371	5	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	111.7250	0.000	1	111.7250	0.000	1	113.1844	1.371	5	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCdC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NCdC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	114.2290	0.000	1	114.2290	0.000	1	113.1844	1.371	5	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|N<3>}	111.7710	0.000	1	111.7710	0.000	1	112.6435	1.048	4	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCC)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|C<3>}	111.7430	0.000	1	111.7430	0.000	1	112.6435	1.048	4	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCH)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	113.5100	0.000	1	113.5100	0.000	1	112.6435	1.048	4	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHN)(H)2	C(CN[5a]HH)(NCS)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	113.5500	0.000	1	113.5500	0.000	1	112.6435	1.048	4	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:P-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHP)(H)2	C(CN[5a]HH)(PCC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHP)(H)2	C(CN[5a]HH)(PCC)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	112.7475	0.189	2	112.7475	0.036	2	112.7475	0.036	2	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SRhC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SRhC)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Rh<6>,2|C<3>}	115.1190	0.000	1	115.1190	0.000	1	115.1190	0.000	1	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SAgC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SAgC)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.3240	0.023	2	112.3240	0.001	2	112.7693	0.595	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a]Pd)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHS)(H)2	C(CN[5a]HH)(SC[6a]Pd)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CCHH){1|H<1>,3|C<3>}	113.6600	0.000	1	113.6600	0.000	1	112.7693	0.595	3	112.5207	3.991	55	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CC[6a]O)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CC[6a]O)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.9715	1.200	31	112.9715	1.439	31	112.9715	1.439	31	112.9545	1.427	33	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:S-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CN[5a]HH)(CCO)(SC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CN[5a]HH)(CCO)(SC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	111.6060	0.000	1	111.6060	0.000	1	112.6895	2.348	2	112.9545	1.427	33	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:S-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CN[5a]HH)(CC[6a]O)(SC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHS)(H)2	C(CN[5a]HH)(CC[6a]O)(SC)(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	113.7730	0.000	1	113.7730	0.000	1	112.6895	2.348	2	112.9545	1.427	33	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:N-3:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>}	109.5970	0.339	3	109.5970	0.115	3	109.8453	0.323	4	109.8453	0.323	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:3:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:N-3:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	110.5900	0.000	1	110.5900	0.000	1	109.8453	0.323	4	109.8453	0.323	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:3:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:N-3:F-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CFNN)(H)2	C(CN[5a]HH)(NOO)2(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|N<3>}	111.3140	0.000	1	111.3140	0.000	1	111.3140	0.000	1	111.3140	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:3:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-3:C-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCCO)(H)2	C(CN[5a]HH)(CCH)2(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCCO)(H)2	C(CN[5a]HH)(CCH)2(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	114.5620	0.000	1	114.5620	0.000	1	114.5620	0.000	1	114.5620	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:3:3:3:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-3:N-3:N-3:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN3)(H)2	C(CN[5a]HH)(NOO)3	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CN3)(H)2	C(CN[5a]HH)(NOO)3	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<2>}	113.7500	0.000	1	113.7500	0.000	1	113.7500	0.000	1	113.7500	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH)	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH){2|C<3>}	111.5843	0.585	6	111.5843	0.342	6	111.8965	0.545	14	111.8965	0.545	14	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|C<3>}	112.0690	1.165	4	112.0690	1.357	4	111.8965	0.545	14	111.8965	0.545	14	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH)	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](N[5a]C[5a,6a])2(CCHH){2|C<3>}	112.5930	0.000	1	112.5930	0.000	1	111.8965	0.545	14	111.8965	0.545	14	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|H<1>}	112.0587	0.131	3	112.0587	0.017	3	111.8965	0.545	14	111.8965	0.545	14	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a,6]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6,6a]C[6,6a])(N[5a]C[5a,6a])(CCHH){4|C<3>}	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	112.0935	0.204	2	112.0935	0.042	2	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCFF)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCFF)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	112.2220	0.000	1	112.2220	0.000	1	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH){1|H<1>,3|C<3>}	112.7570	0.154	2	112.7570	0.024	2	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){3|C<3>}	111.1465	0.855	2	111.1465	0.731	2	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	112.7420	0.399	7	112.7420	0.159	7	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]C[5a,6])(CCHH){1|H<1>,3|C<3>}	112.6220	0.000	1	112.6220	0.000	1	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	113.0040	2.128	2	113.0040	4.530	2	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	112.7315	0.759	10	112.7315	0.577	10	112.5687	0.654	27	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5x3,5x5,20x6]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[5x3,5x5,20x6]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.1180	0.000	1	112.1180	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	112.0830	0.000	1	112.0830	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.2530	0.000	1	112.2530	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CBrHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CBrHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	111.8030	0.000	1	111.8030	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CBrHH)(H)2	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CBrHH)(H)2	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH){1|C<3>}	112.0790	0.000	1	112.0790	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	110.7870	0.000	1	110.7870	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	112.7013	0.695	3	112.7013	0.483	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	111.8070	0.668	2	111.8070	0.446	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>}	113.3033	1.262	3	113.3033	1.593	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>,1|S<2>}	109.9460	0.000	1	109.9460	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	111.5630	0.000	1	111.5630	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	113.4075	1.461	6	112.8390	1.485	25	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.6595	1.116	19	112.8390	1.485	25	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]I)(N[5a]N[5a])(CCHH){1|C<3>}	110.2585	0.991	2	110.2585	0.981	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	113.5300	0.000	1	113.5365	0.000	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	113.5430	0.000	1	113.5365	0.000	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>}	114.5950	0.000	1	114.5950	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	112.5225	0.153	2	112.5225	0.024	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CCHH){1|N<3>,2|C<4>}	113.4850	0.165	2	113.4850	0.027	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>}	113.1500	0.507	4	113.1500	0.257	4	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]P)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]P)(N[5a]C[5a])(CCHH){1|H<1>}	112.4820	1.030	2	112.4820	1.060	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CCHH)	110.9390	0.000	1	110.9390	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]Pt)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]Pt)(N[5a]N[5a])(CCHH)	109.9980	0.000	1	109.9980	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	112.0660	0.000	1	112.0660	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|H<1>,1|N<3>}	113.1340	0.000	1	113.1340	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	111.5770	0.000	1	111.5770	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]Re)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]Re)(N[5a]N[5a])(CCHH){1|C<3>}	113.6850	0.000	1	113.6850	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|C<2>,2|C<3>}	111.4940	0.000	1	111.4940	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.6090	0.222	2	112.6090	0.049	2	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN3)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN3)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	108.2530	0.000	1	108.2530	0.000	1	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[6]HH)(H)2	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[6]HH)(H)2	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.0743	0.597	3	113.0743	0.356	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CSiHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)(CSiHH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	112.0043	2.096	3	112.0043	4.395	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	111.8550	0.000	1	111.7580	0.237	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	111.7095	0.678	2	111.7580	0.237	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.3305	0.933	4	111.8892	2.541	12	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	111.6685	1.858	8	111.8892	2.541	12	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH){1|C<3>,1|N<3>,1|S<2>}	112.8430	0.000	1	112.8833	0.118	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH){1|N<2>,2|N<3>}	112.9035	0.483	2	112.8833	0.118	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	111.5117	0.628	3	111.5117	0.394	3	112.3627	1.736	93	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCCH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	109.0740	0.000	1	109.0740	0.000	1	109.0740	0.000	1	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCCH)(H)2	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCCH)(H)2	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	114.7270	0.000	1	114.7270	0.000	1	112.9117	1.611	6	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCHH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NCHH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	113.1690	0.000	1	113.1690	0.000	1	112.9117	1.611	6	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	113.1825	0.754	2	113.1825	0.569	2	112.9117	1.611	6	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NZn2C)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NZn2C)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	111.0750	0.000	1	111.0750	0.000	1	112.9117	1.611	6	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NZnCH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHN)(H)2	C(CN[5a]HH)(NZnCH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.1340	0.000	1	112.1340	0.000	1	112.9117	1.611	6	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CHHP)(H)2	C(PC[6a]2Ru)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CHHP)(H)2	C(PC[6a]2Ru)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	112.4228	1.573	129	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:F-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCFH)(H)2	C(CN[5a]HH)(CHHN)(F)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCFH)(H)2	C(CN[5a]HH)(CHHN)(F)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH)	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(CCHH){1|S<2>,4|C<3>}	113.0010	0.000	1	113.0010	0.000	1	112.4604	0.778	14	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(CCHH)	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(CCHH){2|S<2>,4|C<3>}	111.8350	0.000	1	111.8350	0.000	1	112.4604	0.778	14	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH)	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,1|N<3>,2|C<3>,2|S<2>}	113.3092	0.668	4	113.3092	0.446	4	112.4604	0.778	14	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH)	C(N[5a]C[5a,5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CCHH){2|C<3>,2|S<2>}	112.0466	0.740	8	112.0466	0.548	8	112.4604	0.778	14	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	113.6190	0.000	1	113.6190	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	113.6610	0.000	1	113.6610	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|S<2>,2|H<1>,3|C<3>}	112.6700	0.000	1	112.6700	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	112.8940	0.000	1	112.8940	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	110.8960	0.000	1	110.8960	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	113.3610	0.000	1	113.3610	0.000	1	112.8502	1.073	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	113.2040	0.000	1	113.2040	0.000	1	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[5])(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[5])(CCHH){1|O<2>,3|H<1>,4|C<4>}	111.1560	0.000	1	111.1560	0.000	1	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CCHH){2|H<1>,3|C<4>}	114.9380	0.000	1	114.9380	0.000	1	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH){1|Pt<4>,1|H<1>,2|C<3>}	112.1163	0.370	4	112.1163	0.137	4	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|O<1>,2|C<3>}	111.9105	0.397	2	111.9105	0.157	2	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Pd<4>,2|C<3>}	112.6670	0.000	1	112.6670	0.000	1	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHS)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHS)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Pt<4>,2|C<3>}	111.6840	0.000	1	111.6840	0.000	1	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCHH){1|Pt<4>,1|H<1>,2|C<3>}	113.5968	0.455	4	113.5968	0.207	4	112.6881	1.121	15	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:B[5a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHP)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Ir)(CCHH)	C(N[5a]C[5a,6a]B[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHP)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Ir)(CCHH){1|C<4>,1|H<1>,2|C<3>}	115.2440	0.761	2	115.2440	0.579	2	115.2440	0.579	2	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C(N[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CCHH)	C(N[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)(CCHH){1|H<1>,5|C<3>}	114.1260	0.000	1	114.1260	0.000	1	114.1260	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	113.3670	0.392	6	113.3670	0.154	6	113.3670	0.154	6	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(CCHH){2|C<3>,2|H<1>,3|C<4>}	113.2220	0.512	4	113.2220	0.262	4	113.1370	0.404	7	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	112.8345	1.163	2	113.0237	0.784	3	113.1370	0.404	7	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHH){1|H<1>,4|C<3>}	113.4020	0.000	1	113.0237	0.784	3	113.1370	0.404	7	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	113.3123	1.305	3	113.3123	1.703	3	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(CCHH){6|C<3>}	115.0380	0.000	1	115.0380	0.000	1	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	114.4808	0.568	5	114.4808	0.323	5	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|C<4>,1|H<1>,4|C<3>}	112.7090	0.694	2	112.9363	3.994	75	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){1|H<1>,5|C<3>}	114.6420	0.000	1	112.9363	3.994	75	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.9469	2.049	70	112.9363	3.994	75	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	111.9395	0.534	2	112.9363	3.994	75	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	113.5170	0.000	1	113.5170	0.000	1	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	112.3360	0.079	2	112.3360	0.006	2	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	113.1095	0.295	2	113.1095	0.087	2	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	114.5373	1.793	6	114.5373	3.215	6	113.1498	3.674	95	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,5|C<3>}	111.5565	0.418	2	111.5565	0.175	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	112.9235	0.757	2	112.9235	0.574	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	113.2230	0.051	2	113.2230	0.003	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(CCHH){1|B<3>,1|H<1>,2|C<3>}	111.9850	0.000	1	111.9850	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){1|H<1>,3|C<3>}	108.8370	0.000	1	108.8370	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH){4|C<3>}	112.2450	0.000	1	112.2450	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	115.4755	0.139	2	115.4755	0.019	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCHH){1|S<2>,4|C<3>}	113.3589	0.977	7	113.3589	0.954	7	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	112.6407	0.353	3	112.6407	0.125	3	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	111.6973	0.611	3	111.6973	0.374	3	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|S<2>,2|C<3>}	111.6320	0.000	1	112.7434	0.970	5	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	113.0213	0.883	4	112.7434	0.970	5	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH){1|H<1>,3|C<3>}	112.6660	0.000	1	112.6660	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	113.5528	1.292	8	113.5528	1.670	8	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	112.5791	0.884	7	112.5791	0.782	7	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Fe)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Fe)(CCHH){1|C<4>,1|H<1>,2|C<3>}	115.2210	0.000	1	115.2210	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.3400	0.000	1	112.6075	1.073	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	111.8750	0.000	1	112.6075	1.073	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	113.0934	0.628	8	113.0934	0.394	8	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	113.2450	0.000	1	113.2450	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,3|C<3>}	111.8690	0.000	1	111.4245	0.395	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCHH){4|C<3>}	110.9800	0.000	1	111.4245	0.395	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.8031	1.128	8	112.8031	1.271	8	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CCHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){1|H<1>,3|C<3>}	114.3765	2.344	2	114.3765	5.495	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CClHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CClHH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.6940	0.546	2	112.6940	0.298	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	113.0280	0.000	1	113.0280	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,4|C<3>}	112.8210	0.000	1	112.8210	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	111.3410	0.061	2	111.3410	0.004	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.4070	0.000	1	112.9350	0.558	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	113.4630	0.000	1	112.9350	0.558	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|H<1>,2|C<3>}	108.0030	0.000	1	108.0030	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	113.6286	1.929	5	113.6286	3.722	5	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	112.9890	0.543	3	112.9890	0.295	3	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	111.7430	0.000	1	111.7430	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	111.1850	0.000	1	111.1850	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	112.1672	0.967	6	112.1672	0.934	6	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	112.6310	0.000	1	112.6310	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(CCHH){1|O<1>,2|N<3>}	112.4550	0.000	1	112.4550	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.3870	0.000	1	113.2690	1.556	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	114.1510	0.000	1	113.2690	1.556	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH){1|O<1>,2|N<3>}	112.5680	0.000	1	112.5680	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[6]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CN[6]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	112.9045	1.237	2	112.9045	1.530	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CSiCO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)(CSiCO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	110.8060	0.000	1	110.8060	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(CCHH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	113.9590	0.000	1	113.9590	0.000	1	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	113.5482	2.359	4	113.5482	5.563	4	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	112.8437	0.574	3	112.8437	0.330	3	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	113.0520	0.153	2	113.0520	0.023	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	112.4100	1.377	2	112.4100	1.897	2	112.8115	1.737	114	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|N<3>,2|C<3>}	111.6210	0.000	1	111.6210	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HH)(CN[5a]HH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	113.2490	0.000	1	113.2490	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HO)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CC[6a]HO)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.7900	0.000	1	112.7900	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCCH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	110.6060	0.000	1	110.6060	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|O<2>,3|C<3>}	111.7640	0.000	1	112.8933	0.957	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	113.4580	0.004	2	112.8933	0.957	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	116.2470	3.587	3	116.2470	12.867	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]H)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5,5a]H)2(CCHH){2|S<2>}	114.9040	0.000	1	114.9040	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	113.1758	1.252	10	113.1758	1.567	10	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	113.9940	0.000	1	112.8337	1.173	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	111.8500	0.000	1	112.8337	1.173	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	112.6570	0.000	1	112.8337	1.173	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C)2(CCHH){2|H<1>}	114.8200	0.000	1	114.8200	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,1|N<3>,3|H<1>}	112.7680	0.000	1	112.7680	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	111.8247	0.535	6	111.8247	0.286	6	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|N<3>,2|C<3>}	114.4990	0.000	1	114.4990	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|H<1>}	113.1438	1.627	5	113.1438	2.648	5	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.2772	2.928	18	112.2772	8.572	18	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH){1|H<1>}	112.4710	0.000	1	112.4710	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]H)2(CCHH){2|H<1>}	114.6930	0.000	1	114.6930	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH){1|C<3>}	113.9320	0.000	1	113.9320	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	111.1210	0.167	2	111.1210	0.028	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	113.1205	2.370	2	113.1205	5.615	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CCHH){2|C<3>}	113.7530	0.000	1	113.7530	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	110.9950	0.000	1	110.9950	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]C[6a]N[5a])2(CCHH){2|C<3>,2|N<2>}	112.2610	0.000	1	112.2610	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	113.0810	0.000	1	112.7829	0.189	7	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	112.7332	0.454	6	112.7829	0.189	7	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	113.6360	0.000	1	113.6360	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.9557	8.900	3	112.9557	79.211	3	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,1|N<3>}	110.3840	0.000	1	110.3840	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	113.1593	0.232	4	113.1593	0.054	4	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	112.6865	0.587	4	112.6865	0.345	4	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)(CCHH){1|C<4>,2|C<3>}	113.1230	0.000	1	113.1230	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]N[5a,6]Ir)(C[5a]C[5a,6]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CH3)(H)2	N[5a](C[5a]N[5a,6]Ir)(C[5a]C[5a,6]H)(CCHH){1|C<3>,1|N<3>}	111.6930	0.000	1	111.6930	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	112.2860	0.000	1	112.0715	0.092	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	111.8570	0.000	1	112.0715	0.092	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.5945	0.784	17	112.5945	0.615	17	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHN)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CCHH){1|H<1>}	113.9210	2.968	2	113.9210	8.812	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|Ni<4>,1|C<3>}	113.0320	0.000	1	113.0320	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|N<3>}	113.7300	0.000	1	113.7300	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]H)2(CCHH){2|H<1>}	114.4310	0.000	1	114.4310	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHO)(H)2	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>}	112.1280	0.000	1	112.1280	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHP)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHP)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	113.1850	0.000	1	113.1850	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHS)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CHHS)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	113.1380	0.000	1	113.1380	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	112.9220	0.000	1	112.9220	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,1|N<3>,3|H<1>}	113.0570	0.000	1	113.0570	0.000	1	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[5]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	111.0245	0.284	2	111.0245	0.080	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[6a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)(CN[6a]HH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.6743	0.947	6	112.6743	0.897	6	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	112.4514	0.901	5	112.4514	0.812	5	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a]2)(CCHH)(H)2	C(CN[5a]HH)2(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	111.9320	0.714	2	111.9320	0.510	2	112.7551	3.833	132	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:S-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHS)(H)2	C(CN[5a]HH)(CH3)(H)(S)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHS)(H)2	C(CN[5a]HH)(CH3)(H)(S)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	113.2560	0.000	1	113.2560	0.000	1	113.2560	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:N-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NPdCH)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6]C[5a])(CHHN)(H)2	C(CN[5a]HH)(NPdCH)(H)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){1|Pd<4>,2|C<3>}	111.8390	0.730	2	111.8390	0.533	2	111.8390	0.533	2	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:S-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SCOO)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CHHS)(H)2	C(CN[5a]HH)(SCOO)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	109.8680	0.830	3	109.8680	0.689	3	109.8680	0.689	3	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6]-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a]2)(CC[6]HH)(H)2	C(C[6]C[6]O[6]H)(CN[5a]HH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){4|C<3>}	113.3835	0.173	2	113.3835	0.030	2	113.3835	0.030	2	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CN[6]HH)(H)2	C(N[6]C[6]2C)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH)	C(N[5a]C[5a,6a]C[5a,6])(CN[6]HH)(H)2	C(N[6]C[6]2C)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH){1|H<1>,1|N<3>,3|C<3>}	109.4100	0.000	1	109.4100	0.000	1	109.4100	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	N[6]-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2H)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C(N[6]C[6]2H)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	111.7140	0.000	1	111.7140	0.000	1	111.7140	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHP)(H)2	C(PC[6a]RuC)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CHHP)(H)2	C(PC[6a]RuC)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	112.5370	1.796	2	112.5370	3.226	2	112.5370	3.226	2	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	P-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHP)(H)2	C(PC[6a]2Ir)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCHH)	C(N[5a]C[5a]2)(CHHP)(H)2	C(PC[6a]2Ir)(CN[5a]HH)(H)2	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCHH){1|C<4>}	109.9840	0.000	1	109.9840	0.000	1	109.9840	0.000	1	112.8441	2.871	406	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|H<1>}	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	111.6010	0.000	1	111.6010	0.000	1	111.6010	0.000	1	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CCHH)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CCHH)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.9270	0.000	1	112.9270	0.000	1	112.9088	2.809	5	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CH3)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)(CH3)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.7280	0.000	1	112.7280	0.000	1	112.9088	2.809	5	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	114.2835	0.856	2	114.2835	0.733	2	112.9088	2.809	5	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCHO)(H)2	C(CN[5a]HH)2(OH)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	110.3220	0.000	1	110.3220	0.000	1	112.9088	2.809	5	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	112.6234	2.142	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(CH3)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(CH3)(OC)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	112.8085	1.655	2	112.8085	2.740	2	111.8757	3.981	3	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(CN[6]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHO)(H)2	C(CN[5a]HH)(CN[6]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|O<1>,2|N<3>}	110.0100	0.000	1	110.0100	0.000	1	111.8757	3.981	3	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.6160	0.625	2	112.6160	0.391	2	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.2470	1.581	4	112.2470	2.499	4	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCHH){1|N<3>}	111.1183	0.368	4	111.1183	0.135	4	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CClHH)(OH)(H)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH){1|N<3>,2|C<4>}	112.0716	0.323	5	112.0716	0.104	5	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CH3)(OC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CH3)(OC)(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	112.5945	0.398	2	112.5945	0.158	2	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CH3)(OH)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(N[5a]C[5a]2)(CCHO)(H)2	C(CN[5a]HH)(CH3)(OH)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	112.7852	0.673	5	112.7852	0.454	5	112.1894	0.849	22	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[5]-4:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	113.0835	0.585	2	113.0835	0.342	2	113.0835	0.342	2	112.2207	1.077	27	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:3:1:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)(CNO)(H)	N[5a](N[5a]C[5a,6a])2(CCHH)	C(N[5a]N[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)(CNO)(H)	N[5a](N[5a]C[5a,6a])2(CCHH){2|C<3>}	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	112.6580	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:3:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)(CNO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)(CNO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	112.4980	0.000	1	112.4980	0.000	1	112.4980	0.000	1	112.4980	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:3:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CC[6a]HO)(CN[5a]HH)(COO)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	113.2915	0.187	2	113.2915	0.035	2	113.2915	0.035	2	113.2915	0.035	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:3:3:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC[6a]HH)(CN[5a]HH)(COO)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CC[6a]HH)(CN[5a]HH)(COO)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	118.4135	0.159	2	118.4135	0.025	2	118.4135	0.025	2	118.4135	0.025	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CC[6a]HO)(CN[5a]HH)(CH3)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CCCH)(H)2	C(CC[6a]HO)(CN[5a]HH)(CH3)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	112.9765	0.905	11	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	113.6550	0.000	1	113.6550	0.000	1	113.0985	0.824	10	112.9765	0.905	11	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|C<3>,1|N<3>,1|P<4>}	113.5670	0.177	2	113.5670	0.031	2	113.0985	0.824	10	112.9765	0.905	11	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a]C[3])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[5a]C[3])(N[5a]C[5a])(CCHH){1|C<3>,2|C<4>,2|H<1>}	112.9390	0.000	1	112.9390	0.000	1	113.0985	0.824	10	112.9765	0.905	11	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)3(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CCCH)(H)2	C(CN[5a]HH)3(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	112.8762	1.124	6	112.8762	1.263	6	113.0985	0.824	10	112.9765	0.905	11	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	115.4640	0.000	1	115.4640	0.000	1	115.4640	0.000	1	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	113.3348	0.606	6	113.3348	0.368	6	113.0783	0.767	7	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	111.5390	0.000	1	111.5390	0.000	1	113.0783	0.767	7	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)(CH3)(H)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)(CH3)(H)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	113.7775	0.180	2	113.7775	0.033	2	113.9593	0.198	6	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)(CH3)(H)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)(CH3)(H)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	114.3700	0.356	2	114.3700	0.127	2	113.9593	0.198	6	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)2(H)	N[5a](C[5a]C[5a]2)2(CCHH)	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CCHH)2(H)	N[5a](C[5a]C[5a]2)2(CCHH){2|C<3>,2|H<1>,2|S<2>}	114.1320	0.000	1	114.1320	0.000	1	113.9593	0.198	6	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a]2)(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|P<4>,2|C<3>}	113.3290	0.000	1	113.3290	0.000	1	113.9593	0.198	6	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	113.9630	0.330	2	113.9630	0.109	2	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	113.8220	0.874	2	113.8220	0.764	2	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Cd)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Cd)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	116.5205	1.443	2	116.5205	2.083	2	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	116.6325	1.780	4	116.6325	3.169	4	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	115.3965	0.115	2	115.3965	0.013	2	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH)	C(N[5a]Ge[5a]C[5a])(CCCH)(H)2	C(CN[5a]HH)(CH3)2(H)	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	114.8420	1.223	2	114.8420	1.496	2	115.4013	2.484	14	114.4854	2.384	29	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:2:	2:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCCO)(H)2	C(CN[5a]HH)(CH3)2(OH)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	C(N[5a]N[5a]2)(CCCO)(H)2	C(CN[5a]HH)(CH3)2(OH)	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|N<3>}	114.5615	0.419	2	114.5615	0.176	2	114.5615	0.176	2	114.5615	0.176	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:2:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:P-4:P-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(COPP)(H)2	C(CN[5a]HH)(PO3)2(OH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH)	C(N[5a]C[5a]N[5a])(COPP)(H)2	C(CN[5a]HH)(PO3)2(OH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:2:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:O-2:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCO)(H)2	C(CN[5a]HH)(CCHH)(CC3)(OH)	N[5a](C[5a]N[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CCCO)(H)2	C(CN[5a]HH)(CCHH)(CC3)(OH)	N[5a](C[5a]N[5a]H)2(CCHH)	114.4560	0.000	1	114.4560	0.000	1	114.4560	0.000	1	114.4560	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:3:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)2(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)2(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	116.3320	0.000	1	116.3320	0.000	1	116.3320	0.000	1	116.3320	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC3)(H)2	C(CN[5a]HH)(CCHH)(CH3)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC3)(H)2	C(CN[5a]HH)(CCHH)(CH3)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	113.7280	0.302	3	113.7280	0.091	3	114.0327	0.432	4	114.0327	0.432	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC3)(H)2	C(CN[5a]HH)4	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(N[5a]C[5a]N[5a])(CC3)(H)2	C(CN[5a]HH)4	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	114.9470	0.000	1	114.9470	0.000	1	114.0327	0.432	4	114.0327	0.432	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]Ir)(CCHH)	C(N[5a]C[5a,6]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]Ir)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	116.7370	0.000	1	116.7370	0.000	1	116.1550	0.677	2	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Ir)(CCHH)	C(N[5a]C[5a,6]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Ir)(CCHH){2|C<3>,2|C<4>}	115.5730	0.000	1	115.5730	0.000	1	116.1550	0.677	2	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CN[5a]HH)3(CBrHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC3)(H)2	C(CN[5a]HH)3(CBrHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,2|C<3>}	115.2683	1.308	3	115.2683	1.711	3	115.2683	1.711	3	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Ge[5a]-3:C-4:	C(N[5a]C[5a,6a]Ge[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a]Mo)(CCHH)	C(N[5a]C[5a,6a]Ge[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a]Mo)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.4260	0.066	2	116.4260	0.004	2	116.5393	0.021	4	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Ge[5a]-3:C-4:	C(N[5a]C[5a,6a]Ge[5a])(CC3)(H)2	C(CN[5a]HH)2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a]Mo)(CCHH)	C(N[5a]C[5a,6a]Ge[5a])(CC3)(H)2	C(CN[5a]HH)2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(Ge[5a]N[5a]Mo)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.6525	0.093	2	116.6525	0.009	2	116.5393	0.021	4	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Si[5a]-3:C-4:	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Li)(CCHH)	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Li)(CCHH){1|C<4>,1|H<1>,2|C<3>}	115.6250	0.000	1	115.6250	0.000	1	116.3567	0.658	9	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Si[5a]-3:C-4:	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Mo)(CCHH)	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Mo)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.7080	0.117	2	116.7080	0.014	2	116.3567	0.658	9	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Si[5a]-3:C-4:	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Ru)(CCHH)	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Ru)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.3615	0.945	6	116.3615	0.893	6	116.3567	0.658	9	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC3)(H)2	C(CN[5a]HH)3(CH3)	N[5a](C[5a]C[5a]H)2(CCHH)	C(N[5a]C[5a]2)(CC3)(H)2	C(CN[5a]HH)3(CH3)	N[5a](C[5a]C[5a]H)2(CCHH){2|H<1>}	115.3153	0.595	3	115.3153	0.355	3	116.0811	1.526	7	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC3)(H)2	C(CN[5a]HH)4	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH)	C(N[5a]C[5a]2)(CC3)(H)2	C(CN[5a]HH)4	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCHH){1|H<1>}	116.6555	1.337	4	116.6555	1.789	4	116.0811	1.526	7	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](Ge[5a]N[5a]Mo)(C[5a]C[5a]H)(CCHH)	C(N[5a]Ge[5a]C[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](Ge[5a]N[5a]Mo)(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	116.9552	0.857	6	116.9552	0.735	6	116.9552	0.735	6	116.3155	0.955	31	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:1:1:1:	2:2:4:	N[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CN[5a]HO)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHO)	C(N[5a]N[5a]2)(CH3)(OC)(H)	C(CN[5a]HO)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCHO){1|C<3>}	111.3180	1.438	4	111.3180	2.069	4	111.3180	2.069	4	111.3180	2.069	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(OC)(H)	C(CN[5a]HO)(H)3	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	C(N[5a]C[5a]N[5a])(CH3)(OC)(H)	C(CN[5a]HO)(H)3	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){2|C<3>}	111.0260	0.000	1	111.0260	0.000	1	110.8605	0.055	2	110.8605	0.055	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:O-2:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(OSi)(H)	C(CN[5a]HO)(H)3	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	C(N[5a]C[5a]N[5a])(CH3)(OSi)(H)	C(CN[5a]HO)(H)3	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){2|C<3>}	110.6950	0.000	1	110.6950	0.000	1	110.8605	0.055	2	110.8605	0.055	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:S-2:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	C(CN[5a]HS)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHS)	C(N[5a]C[5a,6a]C[5a])(CH3)(SS)(H)	C(CN[5a]HS)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHS){1|H<1>,4|C<3>}	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(OC)(H)	C(CN[5a]HO)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHO)	C(N[5a]C[5a,6a]2)(CCHH)(OC)(H)	C(CN[5a]HO)(CNO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHO){1|H<1>,1|N<3>,4|C<3>}	113.6105	0.660	2	113.6105	0.435	2	113.6105	0.435	2	113.6105	0.435	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:2:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:O-2:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(OH)(H)	C(CN[5a]HO)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO)	C(N[5a]C[5a,6a]C[5a,6])(CCHH)(OH)(H)	C(CN[5a]HO)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCHO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	111.9040	0.000	1	111.9040	0.000	1	111.9040	0.000	1	111.9040	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCCH)	109.1880	0.000	1	109.1880	0.000	1	109.8220	0.804	2	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[5a]HH)(CNO)(H)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CCCH){1|N<3>,2|C<4>}	110.4560	0.000	1	110.4560	0.000	1	109.8220	0.804	2	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH){1|H<1>}	110.6110	0.000	1	110.6110	0.000	1	111.3943	0.462	3	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CCCH){1|N<3>,2|C<4>}	111.8320	0.000	1	111.8320	0.000	1	111.3943	0.462	3	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCH)	111.7400	0.000	1	111.7400	0.000	1	111.3943	0.462	3	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CC[6a]O)(H)	C(N[5a]C[5a,6a]N[5a])(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH){1|H<1>}	111.2360	0.130	2	111.2360	0.017	2	111.2360	0.017	2	110.8999	0.838	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,2|C<3>}	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	112.1277	0.310	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH){1|H<1>,1|N<3>}	112.2895	0.681	2	112.2895	0.464	2	112.2895	0.464	2	112.1277	0.310	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	3:4:3:1:	3:2:4:	N[5a]-3:C-4:C[6a]-3:H-1:	N[5a]-3:C-4:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	C(N[5a]C[5a]N[5a])(CC[6a]N[5a]H)(C[6a]C[6a]2)(H)	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	110.9895	1.316	2	110.9895	1.732	2	110.9895	1.732	2	110.9895	1.732	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)(CNO)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CCCH){1|C<3>,1|H<1>,1|N<2>}	111.4268	0.742	6	111.4268	0.550	6	111.4268	0.550	6	111.4268	0.550	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:1:1:1:	4:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:H-1:H-1:H-1:	B[5a]-4:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH)	C(N[5a]B[5a]C[5a])(CH3)(COO)(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH){1|C<3>}	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.3310	0.000	1	109.3310	0.000	1	109.3310	0.000	1	111.7415	11.621	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(COO)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCCH)	C(N[5a]C[5a]2)(CCHH)(CNO)(H)	C(CN[5a]CH)(COO)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCCH){2|C<3>,2|H<1>}	114.1520	0.000	1	114.1520	0.000	1	114.1520	0.000	1	111.7415	11.621	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(CCHO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C(CN[5a]CH)(CCHO)(H)2	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	111.6820	0.000	1	111.6820	0.000	1	111.7715	0.016	2	111.7715	0.016	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCCH)	111.8610	0.000	1	111.8610	0.000	1	111.7715	0.016	2	111.7715	0.016	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a]2)(CCHH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(H)2	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH){1|H<1>,2|C<3>}	111.6817	0.518	3	111.6817	0.268	3	112.5088	1.767	5	112.5088	1.767	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C(N[5a]C[5a]2)(CCHH)(COO)(H)	C(CN[5a]CH)(CCCH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	113.7495	1.183	2	113.7495	1.399	2	112.5088	1.767	5	112.5088	1.767	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a]2)(CCCH)(CCC)(H)	C(CC[6a]HH)(CN[5a]CH)(CH3)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCCH){1|H<1>,2|C<3>}	111.7205	0.074	2	111.7205	0.006	2	111.7205	0.006	2	111.7205	0.006	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:1:	4:4:4:1:	4:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-4:C-4:H-1:	B[5a]-4:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(CH3)2(H)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH)	C(N[5a]B[5a]C[5a])(CCCH)(COO)(H)	C(CN[5a]CH)(CH3)2(H)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH){1|C<3>}	114.6380	2.232	2	114.6380	4.980	2	114.6380	4.980	2	114.6380	4.980	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:2:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-3:O-2:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	C(CN[5a]CO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCCO)	C(N[5a]C[5a,6a]2)(CH3)(COO)(OC)	C(CN[5a]CO)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCCO){1|H<1>,1|N<3>,4|C<3>}	111.1395	0.712	2	111.1395	0.507	2	111.1395	0.507	2	111.1395	0.507	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:3:3:	4:2:1:1:	2:2:4:	N[5a]-3:C-4:N-3:N-3:	C-4:O-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CHHO)(NOO)2	C(CN[5a]NN)(OH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCNN)	C(N[5a]N[5a]2)(CHHO)(NOO)2	C(CN[5a]NN)(OH)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCNN){1|N<3>}	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	113.4590	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:F-1:F-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(F)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>}	108.6240	0.000	1	108.6240	0.000	1	108.6240	0.000	1	109.3610	0.698	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH){1|H<1>,2|C<3>}	110.0830	0.048	2	110.0830	0.002	2	110.0830	0.002	2	109.3610	0.698	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH){1|H<1>}	109.0075	0.977	2	109.0075	0.954	2	109.0075	0.954	2	109.3610	0.698	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	113.4570	0.000	1	113.4570	0.000	1	112.6058	0.266	6	112.6058	0.266	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH){1|S<2>,4|C<3>}	112.2780	0.000	1	112.2780	0.000	1	112.6058	0.266	6	112.6058	0.266	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|N<2>,4|C<3>}	112.3930	0.000	1	112.6223	0.085	3	112.6058	0.266	6	112.6058	0.266	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	112.7370	0.301	2	112.6223	0.085	3	112.6058	0.266	6	112.6058	0.266	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	112.0330	0.000	1	112.0330	0.000	1	112.6058	0.266	6	112.6058	0.266	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:2:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(OH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH){1|H<1>,2|C<3>}	111.6470	0.390	2	111.6470	0.152	2	111.6470	0.152	2	111.6470	0.152	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	3:4:4:2:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C[6a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]CO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CN[5a]CH)(CH3)(OH)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCCH){1|H<1>}	110.9740	3.743	2	110.9740	14.013	2	110.9740	14.013	2	110.9740	14.013	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH)	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH){1|C<3>}	109.0380	0.000	1	109.0380	0.000	1	110.2707	1.373	3	110.2707	1.373	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	2:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH)	C(N[5a]N[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH){1|C<3>}	110.8870	0.683	2	110.8870	0.467	2	110.2707	1.373	3	110.2707	1.373	3	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCCH)	C(N[5a]C[5a,6]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CCCH){1|C<3>,2|C<4>,2|H<1>}	110.0205	1.221	2	110.0205	1.491	2	110.0205	1.491	2	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH){1|H<1>,2|C<3>}	109.1450	0.000	1	109.1450	0.000	1	109.1450	0.000	1	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.5570	0.000	1	111.5570	0.000	1	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCCH){1|C<3>,1|H<1>}	110.0457	0.107	4	110.0457	0.011	4	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH){1|H<1>,3|C<3>}	110.3012	0.535	6	110.3012	0.286	6	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|H<1>,1|N<3>}	109.6980	0.000	1	109.6980	0.000	1	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCCH){1|N<3>}	108.9725	0.746	4	108.9725	0.557	4	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(CCCH)	109.4825	0.375	2	109.4825	0.141	2	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCCH)	110.6045	1.053	2	110.6045	1.109	2	109.9655	0.680	20	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]CH)	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5]CH){1|H<1>,2|C<3>}	110.0370	0.000	1	110.0370	0.000	1	110.0370	0.000	1	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[5]CH)	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[5]CH){1|H<1>,2|C<3>}	109.1980	0.000	1	109.1980	0.000	1	108.7343	0.325	4	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]CH)	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]CH){1|C<3>}	109.1960	0.000	1	109.1960	0.000	1	108.7343	0.325	4	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]P)(N[5a]N[5a])(CC[5]CH)	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]P)(N[5a]N[5a])(CC[5]CH){1|C<3>}	108.5140	0.000	1	108.5140	0.000	1	108.7343	0.325	4	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:2:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[5]CH)	C(N[5a]C[5a]N[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[5]CH){1|C<3>}	108.0290	0.000	1	108.0290	0.000	1	108.7343	0.325	4	109.7668	0.779	28	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:Cl-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C(CN[5a]CH)(Cl)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CClHH)(H)	C(CN[5a]CH)(Cl)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	110.1450	0.000	1	110.1450	0.000	1	110.1450	0.000	1	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH){2|C<3>}	110.5052	0.314	6	110.5052	0.099	6	110.5052	0.099	6	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:B[5a]-3:C-4:	C(N[5a]C[5a,6a]B[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Br)(CCCH)	C(N[5a]C[5a,6a]B[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]N[5a]Br)(CCCH){1|H<1>,3|C<3>}	110.9470	1.048	2	110.9470	1.098	2	110.9470	1.098	2	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH)	C(N[5a]C[5a,6a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCCH){2|H<1>,4|C<3>}	111.6974	1.269	8	111.6974	1.611	8	111.6974	1.611	8	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH){1|Br<1>,1|H<1>,2|C<3>}	109.7900	0.000	1	109.7900	0.000	1	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|H<1>,4|C<3>}	111.1535	0.974	2	111.1535	0.948	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	110.8805	0.296	2	111.6012	0.463	10	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|H<1>,3|C<3>}	111.7814	0.630	8	111.6012	0.463	10	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCCH){1|H<1>,4|C<3>}	110.9130	0.576	2	110.9130	0.331	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	110.1110	0.113	2	110.1174	0.056	8	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|Cl<1>,2|N<2>}	110.0575	0.419	2	110.1174	0.056	8	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,2|C<3>}	110.1505	0.251	4	110.1174	0.056	8	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCCH){1|H<1>,2|C<3>}	110.9445	0.009	2	110.9445	0.000	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH){1|C<4>,1|H<1>,2|C<3>}	111.2325	0.740	2	111.2325	0.548	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH){1|H<1>,2|C<3>}	111.2208	0.384	12	111.2208	0.148	12	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(CCCH){3|C<3>}	110.4075	0.226	2	110.4075	0.051	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(CCCH){4|C<3>}	110.4900	1.499	2	110.4900	2.247	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	110.3145	0.600	47	110.3145	0.361	47	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	111.0670	0.020	2	111.0670	0.000	2	110.6368	0.551	92	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C(N[5a]C[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	110.8645	0.504	2	110.8645	0.254	2	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	110.8625	1.995	2	110.8625	3.979	2	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH){1|C<4>,2|C<3>}	110.4095	1.414	2	110.4095	1.998	2	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	111.7370	0.637	4	111.7370	0.405	4	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH){1|C<3>,1|H<1>}	110.1220	0.535	4	110.1220	0.287	4	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|H<1>}	110.4528	0.881	6	110.4528	0.776	6	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|C<4>}	109.6405	0.368	4	110.1067	3.508	10	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	110.4175	2.438	6	110.1067	3.508	10	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH){2|C<3>}	110.9760	0.726	4	110.9760	0.528	4	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]O)2(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	110.4995	0.992	2	110.4995	0.984	2	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a]2)(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](C[5a]N[5a]Pt)(C[5a]C[5a]H)(CCCH){1|H<1>}	111.0345	0.128	2	111.0345	0.016	2	110.5912	1.522	38	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH)	C(N[5a]Ge[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	110.8033	0.584	4	110.8033	0.341	4	110.8033	0.341	4	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	3:3:4:	N[5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH){1|H<1>,2|C<3>}	109.6360	0.000	1	109.6360	0.000	1	109.6360	0.000	1	110.6747	0.867	152	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	4:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[5a]-4:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH)	C(N[5a]B[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH){1|H<1>,1|N<2>,5|C<4>}	113.5575	0.903	2	113.5575	0.815	2	112.8167	2.821	4	112.8167	2.821	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:1:1:1:	4:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:H-1:H-1:H-1:	B[5a]-4:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH)	C(N[5a]B[5a]C[5a])(CH3)2(H)	C(CN[5a]CH)(H)3	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH){1|C<4>,1|N<2>,4|C<3>}	112.0760	2.335	2	112.0760	5.452	2	112.8167	2.821	4	112.8167	2.821	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCCH){2|C<3>}	109.4510	0.513	2	109.4510	0.264	2	109.4510	0.264	2	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CCCH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	109.3550	0.000	1	109.3550	0.000	1	110.9547	0.652	6	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCCH){1|S<2>,4|C<3>}	111.3890	0.000	1	111.3890	0.000	1	110.9547	0.652	6	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|N<2>,4|C<3>}	111.1120	0.000	1	111.1623	0.043	3	110.9547	0.652	6	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCCH){5|C<3>}	111.1875	0.288	2	111.1623	0.043	3	110.9547	0.652	6	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CC[6a]HH)(CHHO)(H)	C(CN[5a]CH)(OH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	111.4970	0.000	1	111.4970	0.000	1	110.9547	0.652	6	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:2:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	C(CN[5a]CH)(SC[6a])(H)2	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH)	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	C(CN[5a]CH)(SC[6a])(H)2	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH){1|H<1>}	110.0490	0.000	1	110.0490	0.000	1	110.0490	0.000	1	110.5199	0.895	9	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:3:1:1:	2:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(CC[6a]O)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH)	C(N[5a]N[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(CC[6a]O)(H)2	N[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH){1|C<3>}	109.3070	0.000	1	109.3070	0.000	1	109.3070	0.000	1	109.3070	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH)	C(N[5a]C[5a,6a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CC[6a]O)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCCH){1|H<1>,2|C<3>}	110.7640	0.000	1	110.7640	0.000	1	110.7640	0.000	1	110.1850	0.670	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:3:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(COO)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(COO)(H)2	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.6060	0.000	1	109.6060	0.000	1	109.6060	0.000	1	110.1850	0.670	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	C(N[5a]C[5a]N[5a])(CC[6a]FF)(CCHH)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>}	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCCH){1|Br<1>,1|H<1>,2|C<3>}	111.4870	0.000	1	111.4870	0.000	1	111.2080	0.172	3	111.1940	3.074	8	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|H<1>,4|C<3>}	111.0685	0.476	2	111.0685	0.226	2	111.2080	0.172	3	111.1940	3.074	8	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C(N[5a]C[5a]2)(CCHH)(CH3)(H)	C(CN[5a]CH)(CH3)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	112.1050	3.891	2	112.1050	15.136	2	110.9795	6.775	4	111.1940	3.074	8	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCHH)2(H)	C(CN[5a]CH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH)	C(N[5a]C[5a]2)(CCHH)2(H)	C(CN[5a]CH)(CCHH)(H)2	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	109.8540	0.349	2	109.8540	0.122	2	110.9795	6.775	4	111.1940	3.074	8	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:Si-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	C(CN[5a]CH)(SiC3)(H)2	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH)	C(N[5a]C[5a]2)(CSiHH)(CHHS)(H)	C(CN[5a]CH)(SiC3)(H)2	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH){1|H<1>}	112.0100	0.000	1	112.0100	0.000	1	112.0100	0.000	1	111.1940	3.074	8	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:1:	4:4:4:1:	3:3:4:	N[5a]-3:C-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CCCH)(CHHO)(H)	C(CN[5a]CH)(CH3)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(N[5a]C[5a]2)(CCCH)(CHHO)(H)	C(CN[5a]CH)(CH3)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>}	110.7570	0.000	1	110.7570	0.000	1	110.7570	0.000	1	110.7570	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	109.1565	1.163	2	109.1565	1.353	2	109.1565	1.353	2	110.2040	0.968	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3){1|H<1>}	110.3223	0.594	3	110.3223	0.353	3	110.6230	0.346	5	110.2040	0.968	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:3:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3){1|H<1>}	111.0740	0.017	2	111.0740	0.000	2	110.6230	0.346	5	110.2040	0.968	7	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:3:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC3){1|H<1>}	110.5330	0.541	3	110.5330	0.292	3	110.2624	0.288	5	110.2624	0.288	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:3:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a]2)(CHHN)(CH3)(COO)	C(CN[5a]CC)(NCH)(H)2	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3){1|H<1>}	109.8565	0.132	2	109.8565	0.017	2	110.2624	0.288	5	110.2624	0.288	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	3:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	N[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	C(N[5a]C[5a]N[5a])(CN[5a]CC)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	C(N[5a]C[5a]N[5a])(CN[5a]CC)(H)2	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	108.3880	0.000	1	108.3880	0.000	1	108.3880	0.000	1	108.3880	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	2:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(N[5a]N[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CC3)	C(N[5a]N[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](N[5a]C[5a])(N[5a]N[5a])(CC3){1|C<3>}	107.7222	0.766	6	107.7222	0.587	6	107.7222	0.587	6	107.7222	0.587	6	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:Br-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CN[5a]CC)(Br)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CN[5a]CC)(Br)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	109.0080	0.000	1	109.0080	0.000	1	109.0080	0.000	1	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:Cl-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CN[5a]CC)(Cl)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CN[5a]CC)(Cl)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	109.6270	0.000	1	109.6270	0.000	1	109.6270	0.000	1	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(CC3)	C(N[5a]C[5a,6]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(CC3){1|C<4>,2|C<3>}	108.1870	0.624	3	108.1870	0.390	3	108.1870	0.390	3	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC3)	C(N[5a]C[5a,6a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	108.4563	0.105	3	108.4563	0.011	3	108.4563	0.011	3	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	108.0595	0.115	2	108.0595	0.013	2	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	107.9155	1.013	4	107.9155	1.026	4	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3){1|C<3>,1|H<1>}	108.7498	1.040	18	108.7498	1.083	18	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC3){1|H<1>,3|C<3>}	109.1677	0.764	15	109.1493	0.728	18	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC3){2|C<3>,2|H<1>}	109.0573	1.444	3	109.1493	0.728	18	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC3){2|C<3>}	108.4440	1.867	3	108.4440	3.487	3	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC3)	108.1334	1.688	9	108.1334	2.851	9	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	108.8113	0.691	3	108.8113	0.478	3	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3){1|C<3>,1|H<1>,1|N<3>}	108.3938	2.332	6	108.4206	3.483	9	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	108.4740	0.574	3	108.4206	3.483	9	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	107.8587	0.432	3	107.8587	0.186	3	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Ni)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Ni)(N[5a]N[5a])(CC3)	108.8096	0.468	5	108.8096	0.219	5	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CC3)	108.6850	1.376	3	108.6850	1.894	3	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CN[5a]HH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC3)	108.7665	0.187	2	108.7665	0.035	2	108.6320	1.412	79	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(N[5a]C[5a]S[5a])(CHHO)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3)	C(N[5a]C[5a]S[5a])(CHHO)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3){2|C<3>}	109.4232	0.054	4	109.4232	0.003	4	109.4232	0.003	4	108.6614	1.280	91	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]B[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]B[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	109.0410	0.790	6	109.0518	1.047	9	109.0518	1.047	9	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]B[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]B[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){1|H<1>,3|C<3>}	109.0733	1.620	3	109.0518	1.047	9	109.0518	1.047	9	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5a]-3:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3)	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	109.8183	1.066	18	109.8183	1.137	18	109.8012	1.039	27	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5a]-3:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]N[5a,6a]B[5a])(C[5a]C[5a,6a]H)(CC3)	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]N[5a,6a]B[5a])(C[5a]C[5a,6a]H)(CC3){2|C<3>,2|N<3>}	109.6290	0.594	3	109.6290	0.353	3	109.8012	1.039	27	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	B[5a]-3:C[5a]-3:C-4:	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]N[5a]C)(C[5a]C[5a]H)(CC3)	C(N[5a]B[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](B[5a]N[5a]C)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	109.8358	1.172	6	109.8358	1.373	6	109.8012	1.039	27	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C(N[5a]C[5,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3)	C(N[5a]C[5,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	109.9030	3.311	3	109.9030	10.964	3	109.9030	10.964	3	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-4:	C(N[5a]C[5a,5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CC3)	C(N[5a]C[5a,5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]N[5a])2(CC3){2|C<3>,2|S<2>}	109.0933	0.676	11	109.0933	0.458	11	109.0933	0.458	11	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3)	C(N[5a]C[5a,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3){1|C<3>,1|H<1>,2|N<3>}	109.7097	0.665	3	109.7097	0.442	3	109.7097	0.442	3	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a,6]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3){1|C<2>,1|H<1>,2|C<4>}	109.0813	0.443	6	109.0813	0.197	6	109.0813	0.197	6	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3){2|C<3>}	108.9650	1.149	4	108.9650	1.320	4	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC3){2|C<3>,2|H<1>}	109.4022	0.371	9	109.4022	0.137	9	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC3){1|H<1>,4|C<3>}	109.6820	2.182	9	109.6820	4.763	9	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3){2|C<3>,2|H<1>}	109.6627	2.105	3	109.6627	4.432	3	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3){1|C<4>,2|C<3>}	108.9733	1.253	3	108.9733	1.569	3	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a,6a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	109.4030	1.041	6	109.4030	1.084	6	109.4101	1.903	34	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>}	110.0680	1.840	3	110.0680	3.386	3	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC3){1|F<1>,1|H<1>,2|C<3>}	109.5567	2.302	3	109.5567	5.298	3	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|H<1>,3|C<3>}	109.4483	0.342	3	109.3467	5.778	6	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|N<3>,3|C<3>}	109.2450	3.781	3	109.3467	5.778	6	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	109.8313	1.805	3	109.8313	3.257	3	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]Cl)2(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]Cl)2(CC3){2|S<2>}	110.0033	2.283	3	110.0033	5.212	3	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(CC3){1|C<2>,1|H<1>}	108.9887	0.558	14	108.9887	0.311	14	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|C<4>}	108.9660	0.159	3	108.7343	0.258	25	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|H<1>}	108.6696	0.551	16	108.7343	0.258	25	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){2|H<1>}	108.7910	0.519	6	108.7343	0.258	25	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC3){1|H<1>}	108.9612	2.176	9	108.9612	4.736	9	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3){1|C<4>}	109.0933	0.751	6	109.1492	0.413	12	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3){1|H<1>}	109.2050	0.581	6	109.1492	0.413	12	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)2(CC3)	C(N[5a]C[5a]2)(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a]C[5a]H)2(CC3){1|C<4>,1|H<1>}	109.1597	0.745	15	109.1597	0.555	15	109.1021	1.470	93	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3)	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	109.8370	2.621	6	109.8370	6.868	6	109.9549	5.126	36	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	109.9022	1.977	12	109.9022	3.909	12	109.9549	5.126	36	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3)	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	109.9363	2.761	6	109.9363	7.621	6	109.9549	5.126	36	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Ge[5a]-3:C[5a]-3:C-4:	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3)	C(N[5a]Ge[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	110.0758	2.406	12	110.0758	5.789	12	109.9549	5.126	36	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	Si[5a]-3:C[5a]-3:C-4:	C(N[5a]Si[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Si[5a]N[5a]Ru)(C[5a]C[5a]H)(CC3)	C(N[5a]Si[5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](Si[5a]N[5a]Ru)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	109.8628	0.646	6	109.8628	0.417	6	109.8628	0.417	6	109.4011	2.080	228	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	108.0370	0.000	1	108.0370	0.000	1	107.4530	0.682	2	107.9873	0.608	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	106.8690	0.000	1	106.8690	0.000	1	107.4530	0.682	2	107.9873	0.608	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:2:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C(N[5a]C[5a]S[5a])(CHHO)(CH3)2	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3)	C(N[5a]C[5a]S[5a])(CHHO)(CH3)2	C(CN[5a]CC)(OH)(H)2	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3){2|C<3>}	108.5215	0.015	2	108.5215	0.000	2	108.5215	0.000	2	107.9873	0.608	4	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC3){2|C<3>}	107.7765	0.285	2	107.7765	0.081	2	107.7765	0.081	2	107.7765	0.081	2	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CC[6a]HH)(CN[5a]CC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CBrHH)(CCHH)(CHHO)	C(CC[6a]HH)(CN[5a]CC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	107.2090	0.000	1	107.2090	0.000	1	108.9198	3.305	5	108.9198	3.305	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CC3)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CC3)(H)2	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	110.8800	0.000	1	110.8800	0.000	1	108.9198	3.305	5	108.9198	3.305	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CC3)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CCHH)(CH3)2	C(CN[5a]CC)(CC3)(H)2	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(CC3){1|C<4>,1|H<1>,1|N<3>}	109.8695	0.176	2	109.8695	0.031	2	108.9198	3.305	5	108.9198	3.305	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	3:4:4:4:	4:4:1:1:	3:2:4:	N[5a]-3:C-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CC[6a]HH)(CN[5a]CC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	C(N[5a]C[5a]N[5a])(CClHH)(CCHH)(CHHO)	C(CC[6a]HH)(CN[5a]CC)(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>}	106.7710	0.000	1	106.7710	0.000	1	108.9198	3.305	5	108.9198	3.305	5	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	4:3:4:1:	4:1:1:1:	2:2:4:	C[5]-4:N[5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](N[5a]C[5a,6a])2(CC[5]CH)	C(C[5]C[5]2Fe)(N[5a]N[5a]2)(CH3)(H)	C(CN[5a]C[5]H)(H)3	N[5a](N[5a]C[5a,6a])2(CC[5]CH){2|C<3>}	106.0490	0.000	1	106.0490	0.000	1	106.0490	0.000	1	106.0490	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP2_SP3	C	C	N[5a]	4:3:4:1:	4:4:4:1:	3:3:4:	C[5]-4:N[5a]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5]C[5]2Fe)(N[5a]C[5a]2)(CCCH)(H)	C(CN[5a]C[5]H)(CH3)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC[5]CH)	C(C[5]C[5]2Fe)(N[5a]C[5a]2)(CCCH)(H)	C(CN[5a]C[5]H)(CH3)2(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CC[5]CH){1|H<1>}	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	111.6931	4.212	2253	111.6931	4.212	2253
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){4|C<3>}	113.0870	0.000	1	113.0870	0.000	1	112.9337	0.028	3	112.9337	0.028	3	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	3:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C[6a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CN[5a]HH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	112.8570	0.146	2	112.8570	0.021	2	112.9337	0.028	3	112.9337	0.028	3	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(N[5a]C[5a,6a]N[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|Pd<4>,1|H<1>,2|C<3>}	115.3780	0.000	1	115.3780	0.000	1	115.3780	0.000	1	113.0370	10.961	2	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:2:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C(N[5a]C[5a]O[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH)	C(N[5a]C[5a]O[5a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	110.6960	0.000	1	110.6960	0.000	1	110.6960	0.000	1	113.0370	10.961	2	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	113.5600	0.000	1	113.5600	0.000	1	112.9757	0.256	3	113.5462	0.752	5	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|N<3>,4|C<3>}	112.6835	0.019	2	112.6835	0.000	2	112.9757	0.256	3	113.5462	0.752	5	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	114.2390	0.000	1	114.2390	0.000	1	114.4020	0.053	2	113.5462	0.752	5	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CH3)(H)2	C(CN[5a]HH)(H)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	114.5650	0.000	1	114.5650	0.000	1	114.4020	0.053	2	113.5462	0.752	5	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	114.1195	0.373	2	114.1195	0.139	2	114.1195	0.139	2	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,5a]C[5a,6a])(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	113.8567	0.245	3	113.8567	0.060	3	113.8567	0.060	3	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	115.9150	0.000	1	115.9150	0.000	1	113.1924	5.980	7	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCHH){1|H<1>,1|N<3>,4|C<3>}	114.6783	1.135	3	114.6783	1.288	3	113.1924	5.980	7	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CCHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|Si<4>,4|C<3>}	110.2405	0.462	2	110.2405	0.213	2	113.1924	5.980	7	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:1:1:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CSiHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH)	C(N[5a]C[5a,6a]2)(CCHH)(H)2	C(CN[5a]HH)(CSiHH)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>}	111.9160	0.000	1	111.9160	0.000	1	113.1924	5.980	7	113.5130	3.450	12	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Si[5a]-3:C-4:	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Li)(CCHH)	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Li)(CCHH){1|C<4>,1|H<1>,2|C<3>}	116.9750	0.000	1	116.9750	0.000	1	117.9330	0.747	3	117.9330	0.747	3	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:1:1:	4:4:4:4:	3:3:4:	N[5a]-3:C-4:H-1:H-1:	C-4:C-4:C-4:C-4:	C[5a,6a]-3:Si[5a]-3:C-4:	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Si)(CCHH)	C(N[5a]C[5a,6a]Si[5a])(CC3)(H)2	C(CN[5a]HH)(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(Si[5a]N[5a]Si)(CCHH){1|C<4>,1|H<1>,2|C<3>}	118.4120	0.344	2	118.4120	0.118	2	117.9330	0.747	3	117.9330	0.747	3	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:3:1:	4:3:1:1:	3:3:4:	N[5a]-3:C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C(CN[5a]CH)(CCO)(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	109.6500	0.000	1	109.6500	0.000	1	109.6500	0.000	1	109.6500	0.000	1	113.3569	6.127	29	113.3569	6.127	29
490	490	813	0:SP3_SP3_SP3	C	C	N[5a]	3:4:4:4:	4:1:1:1:	3:3:4:	N[5a]-3:C-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3)	C(N[5a]C[5a,5a]C[5a])(CH3)3	C(CN[5a]CC)(H)3	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]N)(CC3){1|C<3>,1|H<1>,2|N<3>}	109.7127	0.482	3	109.7127	0.233	3	109.7127	0.233	3	109.7127	0.233	3	113.3569	6.127	29	113.3569	6.127	29