@MOLECULE 125474 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9096 2.4811 -1.9600 Cl 1 noname -0.0431 2 C1 -0.6723 1.3081 -0.7710 C.2 1 noname 0.0266 3 N1 -0.4741 1.6937 0.5447 N.2 1 noname -0.2252 4 C2 -0.6772 -0.0568 -1.1245 C.2 1 noname 0.0380 5 C3 -0.2455 0.8081 1.5837 C.2 1 noname -0.0089 6 N2 -0.8833 -0.4620 -2.3850 N.3 1 noname 0.0969 7 C4 -0.4517 -0.9743 -0.0701 C.2 1 noname -0.0146 8 C5 -0.2019 -0.5780 1.2887 C.2 1 noname 0.0054 9 S1 0.5889 -0.5655 -3.1877 S 1 noname -0.0402 10 N3 0.0921 -1.4929 2.2788 N.3 1 noname 0.0142 11 O1 0.3369 -0.9519 -4.7094 O.2 1 noname -0.1907 12 O2 1.4903 -1.6804 -2.5001 O.2 1 noname -0.1907 13 C6 1.4312 1.0230 -3.1036 C.3 1 noname 0.0605 14 C7 0.1813 -2.8397 2.0555 C.2 1 noname 0.0541 15 N4 1.1167 -3.2389 1.1221 N.2 1 noname -0.2511 16 C8 -0.8114 -3.7595 2.5311 C.2 1 noname 0.0019 17 C9 1.1000 -4.4747 0.5365 C.2 1 noname 0.0042 18 C10 -1.8315 -3.3418 3.4373 C.2 1 noname 0.0642 19 C11 -0.7917 -5.0614 1.9340 C.2 1 noname -0.0146 20 C12 0.1190 -5.4148 0.9134 C.2 1 noname -0.0451 21 N5 -1.5879 -2.3356 4.3395 N.2 1 noname -0.2503 22 C13 -3.1265 -3.9325 3.4723 C.2 1 noname 0.0371 23 C14 -2.4638 -1.9050 5.3033 C.2 1 noname 0.0550 24 N6 -3.7090 -4.8873 2.7389 N.2 1 noname -0.2203 25 C15 -3.9939 -3.5102 4.4707 C.2 1 noname 0.1148 26 N7 -3.6744 -2.5305 5.3603 N.2 1 noname -0.2293 27 C16 -2.1164 -0.8274 6.2251 C.3 1 noname 0.0663 28 C17 -4.9218 -5.0818 3.2945 C.2 1 noname -0.0476 29 N8 -5.1046 -4.2564 4.3458 N.3 1 noname 0.0020 30 H1 -0.1051 1.1878 2.5957 H 1 noname 0.0857 31 H2 -1.8433 -0.6346 -2.6469 H 1 noname 0.1503 32 H3 -0.4714 -2.0360 -0.3162 H 1 noname 0.0658 33 H4 0.2506 -1.1584 3.2186 H 1 noname 0.1358 34 H5 1.5787 1.3013 -2.0601 H 1 noname 0.0440 35 H6 2.3987 0.9480 -3.5999 H 1 noname 0.0440 36 H7 0.8261 1.7818 -3.5999 H 1 noname 0.0440 37 H8 1.8540 -4.7058 -0.2161 H 1 noname 0.0839 38 H9 -1.5014 -5.8168 2.2712 H 1 noname 0.0631 39 H10 0.0661 -6.3895 0.4284 H 1 noname 0.0639 40 H11 -2.2291 -1.1767 7.2514 H 1 noname 0.0312 41 H12 -1.0834 -0.5235 6.0560 H 1 noname 0.0312 42 H13 -2.7775 0.0226 6.0560 H 1 noname 0.0312 43 H14 -5.6546 -5.8074 2.9418 H 1 noname 0.1013 44 H15 -5.9247 -4.2063 4.9332 H 1 noname 0.1552 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 25 29 1 31 25 26 1 32 28 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 10 33 1 37 13 34 1 38 13 35 1 39 13 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 27 40 1 44 27 41 1 45 27 42 1 46 28 43 1 47 29 44 1 @SUBSTRUCTURE 1 noname 1