@MOLECULE 251643 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.2911 -1.4285 -0.7750 Cl 1 noname -0.0813 2 C1 -3.0598 -0.2995 -0.5398 C.2 1 noname 0.0054 3 C2 -1.7029 -0.7332 -0.5887 C.2 1 noname 0.0233 4 C3 -3.4063 1.0678 -0.2965 C.2 1 noname -0.0132 5 C4 -0.7158 0.2704 -0.3751 C.2 1 noname 0.0135 6 C5 -2.4022 2.0593 -0.0783 C.2 1 noname -0.0262 7 N1 0.6117 0.1285 -0.3798 N.2 1 noname -0.2432 8 C6 -1.0352 1.6282 -0.1119 C.2 1 noname -0.0732 9 C7 1.1161 1.3461 -0.1113 C.2 1 noname 0.0069 10 N2 0.1461 2.2806 0.0604 N.3 1 noname -0.0091 11 N3 2.4274 1.6073 -0.0231 N.3 1 noname -0.0922 12 C8 0.3989 3.6232 0.2852 C.2 1 noname 0.0814 13 C9 3.0517 1.2981 -1.2489 C.3 1 noname -0.0089 14 N4 1.6876 4.0890 0.4629 N.2 1 noname -0.2218 15 N5 -0.6074 4.5398 0.2278 N.2 1 noname -0.2364 16 C10 1.9769 5.4239 0.4753 C.2 1 noname 0.0710 17 C11 -0.4137 5.8850 0.2432 C.2 1 noname 0.0547 18 N6 3.2710 5.9529 0.4961 N.3 1 noname -0.0760 19 C12 0.9136 6.3611 0.3356 C.2 1 noname 0.0308 20 C13 -1.5415 6.8090 0.1667 C.3 1 noname 0.1179 21 C14 3.5624 7.1877 -0.2379 C.3 1 noname 0.0633 22 C15 4.3347 5.3383 1.2642 C.3 1 noname 0.0286 23 O1 1.2094 7.7038 0.2485 O.3 1 noname -0.2578 24 S1 -2.4395 6.5340 -1.3689 S 1 noname 0.0491 25 C16 -2.4769 6.5715 1.3540 C.3 1 noname -0.0376 26 C17 -1.0248 8.2486 0.2046 C.3 1 noname -0.0376 27 C18 2.2785 7.9513 -0.7037 C.3 1 noname 0.0719 28 C19 4.5648 6.7166 -1.3499 C.3 1 noname 0.0650 29 C20 5.6814 5.3137 0.4871 C.3 1 noname 0.0600 30 O2 -1.4599 6.7524 -2.6021 O.2 1 noname -0.1898 31 O3 -3.6504 7.5599 -1.4658 O.2 1 noname -0.1898 32 C21 -3.0756 4.8505 -1.3987 C.3 1 noname 0.0468 33 O4 5.6931 5.9256 -0.8532 O.3 1 noname -0.3782 34 H1 -1.4355 -1.7727 -0.7785 H 1 noname 0.0661 35 H2 -4.4562 1.3600 -0.2771 H 1 noname 0.0638 36 H3 -2.6678 3.1003 0.1060 H 1 noname 0.0643 37 H4 2.8641 1.9700 0.8123 H 1 noname 0.1306 38 H5 3.1103 0.2157 -1.3639 H 1 noname 0.0396 39 H6 2.4707 1.7197 -2.0691 H 1 noname 0.0396 40 H7 4.0568 1.7197 -1.2613 H 1 noname 0.0396 41 H8 4.0120 7.9275 0.4245 H 1 noname 0.0520 42 H9 4.4675 5.9887 2.1288 H 1 noname 0.0459 43 H10 4.0182 4.3046 1.4034 H 1 noname 0.0459 44 H11 -2.6003 5.4999 1.5106 H 1 noname 0.0253 45 H12 -2.0493 7.0227 2.2494 H 1 noname 0.0253 46 H13 -3.4475 7.0227 1.1479 H 1 noname 0.0253 47 H14 -0.9107 8.5666 1.2410 H 1 noname 0.0253 48 H15 -0.0602 8.3018 -0.3001 H 1 noname 0.0253 49 H16 -1.7355 8.9031 -0.3001 H 1 noname 0.0253 50 H17 2.4805 9.0209 -0.6461 H 1 noname 0.0589 51 H18 1.9431 7.5098 -1.6422 H 1 noname 0.0589 52 H19 4.0209 6.0320 -2.0008 H 1 noname 0.0583 53 H20 5.0254 7.6131 -1.7651 H 1 noname 0.0583 54 H21 6.3764 5.9253 1.0624 H 1 noname 0.0580 55 H22 5.9059 4.2637 0.2996 H 1 noname 0.0580 56 H23 -3.2100 4.4947 -0.3772 H 1 noname 0.0426 57 H24 -4.0335 4.8332 -1.9185 H 1 noname 0.0426 58 H25 -2.3685 4.2040 -1.9185 H 1 noname 0.0426 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 8 10 1 11 9 11 1 12 9 10 1 13 10 12 1 14 11 13 1 15 12 14 2 16 12 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 20 1 22 17 19 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 27 1 33 24 30 2 34 24 31 2 35 24 32 1 36 28 33 1 37 29 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 11 37 1 42 13 38 1 43 13 39 1 44 13 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1