@MOLECULE DB01327 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 2.5410 -0.9502 2.5254 S.3 1 noname -0.1351 2 C1 3.0618 -0.0628 1.0043 C.3 1 noname 0.0924 3 C2 2.2227 -2.6745 1.9256 C.3 1 noname 0.0189 4 N1 2.2633 -0.4867 -0.0663 N.3 1 noname 0.0603 5 C3 2.5335 1.3451 0.6568 C.3 1 noname 0.1141 6 C4 1.8897 -2.7647 0.5011 C.2 1 noname 0.0146 7 C5 1.8975 -1.7301 -0.3711 C.2 1 noname 0.0336 8 C6 1.8034 0.7512 -0.5585 C.2 1 noname 0.0861 9 N2 1.6148 1.9668 1.6066 N.3 1 noname -0.0641 10 C7 1.4781 -4.0555 0.0228 C.3 1 noname 0.0243 11 C8 1.5039 -1.9778 -1.6492 C.2 1 noname 0.1010 12 O1 1.1256 1.1673 -1.5228 O.2 1 noname -0.2823 13 C9 2.4814 2.8668 2.3516 C.2 1 noname 0.0509 14 S2 -0.3452 -4.0923 -0.1008 S.3 1 noname -0.0352 15 O2 1.9824 -1.3098 -2.5911 O.2 1 noname -0.2530 16 O3 0.5963 -2.9451 -1.9005 O.3 1 noname -0.2142 17 O4 3.7214 2.9182 2.2028 O.2 1 noname -0.2892 18 C10 1.6995 3.7516 3.3468 C.3 1 noname 0.1111 19 C11 -0.9021 -5.7449 -0.2420 C.2 1 noname 0.1205 20 N3 2.4123 4.2646 4.4942 N.3 1 noname 0.0640 21 S3 -2.5736 -6.2424 -0.4717 S.3 1 noname -0.1383 22 N4 -0.2545 -6.9281 -0.0691 N.2 1 noname -0.1397 23 N5 1.8385 5.0738 5.3257 N.2 1 noname -0.1630 24 C12 3.6278 3.9752 4.9831 C.2 1 noname 0.0460 25 C13 -2.3400 -7.9821 -0.2863 C.2 1 noname 0.1059 26 N6 -0.9887 -8.0256 -0.0948 N.2 1 noname -0.1572 27 N7 2.6448 5.3203 6.3009 N.2 1 noname -0.0836 28 N8 3.7511 4.6621 6.1332 N.2 1 noname -0.1173 29 C14 -3.3156 -9.0676 -0.3263 C.3 1 noname 0.0681 30 H1 4.1486 -0.1197 0.9437 H 1 noname 0.0615 31 H2 3.1427 -3.2578 1.9633 H 1 noname 0.0428 32 H3 1.3113 -3.0643 2.3791 H 1 noname 0.0428 33 H4 3.2198 2.1904 0.6066 H 1 noname 0.0592 34 H5 0.6232 1.8123 1.7204 H 1 noname 0.1319 35 H6 1.9326 -4.0990 -0.9669 H 1 noname 0.0432 36 H7 1.8246 -4.7234 0.8115 H 1 noname 0.0432 37 H8 0.2659 -3.2972 -1.0708 H 1 noname 0.2217 38 H9 1.4144 4.6504 2.8001 H 1 noname 0.0588 39 H10 0.9319 3.1147 3.7864 H 1 noname 0.0588 40 H11 4.3685 3.3131 4.5347 H 1 noname 0.1051 41 H12 -3.5772 -9.3586 0.6910 H 1 noname 0.0305 42 H13 -4.2109 -8.7323 -0.8499 H 1 noname 0.0305 43 H14 -2.8871 -9.9222 -0.8499 H 1 noname 0.0305 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 2 29 24 28 2 30 25 29 1 31 25 26 2 32 27 28 1 33 2 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 24 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @SUBSTRUCTURE 1 noname 1