@MOLECULE 251648 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.4971 -1.2129 -0.7953 Cl 1 noname -0.0813 2 C1 -3.2264 -0.0969 -0.6921 C.2 1 noname 0.0054 3 C2 -1.9054 -0.6064 -0.7846 C.2 1 noname 0.0233 4 C3 -3.5002 1.2935 -0.5133 C.2 1 noname -0.0132 5 C4 -0.8709 0.3554 -0.6710 C.2 1 noname 0.0135 6 C5 -2.4396 2.2412 -0.4026 C.2 1 noname -0.0262 7 N1 0.4372 0.1571 -0.7328 N.2 1 noname -0.2432 8 C6 -1.1080 1.7371 -0.4825 C.2 1 noname -0.0732 9 C7 0.9924 1.3695 -0.5841 C.2 1 noname 0.0069 10 N2 0.0948 2.3811 -0.4347 N.3 1 noname -0.0091 11 N3 2.3269 1.4440 -0.6415 N.3 1 noname -0.0922 12 C8 0.3628 3.7625 -0.3387 C.2 1 noname 0.0814 13 C9 2.8629 1.2782 0.6521 C.3 1 noname -0.0089 14 N4 1.6445 4.2204 -0.3157 N.2 1 noname -0.2218 15 N5 -0.6037 4.7362 -0.3460 N.2 1 noname -0.2362 16 C10 1.9908 5.5400 -0.4272 C.2 1 noname 0.0710 17 C11 -0.4026 6.0960 -0.4661 C.2 1 noname 0.0549 18 N6 3.3036 5.9844 -0.5143 N.3 1 noname -0.0760 19 C12 0.9497 6.4958 -0.6408 C.2 1 noname 0.0309 20 C13 -1.5417 7.0733 -0.5823 C.3 1 noname 0.1235 21 C14 3.6570 7.1270 -1.3770 C.3 1 noname 0.0633 22 C15 4.3852 5.3316 0.2185 C.3 1 noname 0.0286 23 O1 1.2935 7.7498 -1.1126 O.3 1 noname -0.2578 24 S1 -1.6052 8.7203 0.2196 S 1 noname 0.0494 25 C16 -2.1312 7.1048 -2.0031 C.3 1 noname -0.0252 26 C17 -2.8742 6.5463 -0.0332 C.3 1 noname -0.0252 27 C18 2.4169 7.8174 -2.0324 C.3 1 noname 0.0719 28 C19 4.6840 6.5964 -2.4321 C.3 1 noname 0.0650 29 C20 5.4860 4.8967 -0.8180 C.3 1 noname 0.0600 30 O2 -0.1125 9.2147 0.4200 O.2 1 noname -0.1896 31 O3 -2.3790 9.7397 -0.7239 O.2 1 noname -0.1896 32 C21 -2.4352 8.6002 1.8122 C.3 1 noname 0.0469 33 C22 -3.4452 6.5369 -1.4519 C.3 1 noname -0.0490 34 O4 5.8353 6.0295 -1.7168 O.3 1 noname -0.3782 35 H1 -1.6990 -1.6663 -0.9331 H 1 noname 0.0661 36 H2 -4.5336 1.6364 -0.4606 H 1 noname 0.0638 37 H3 -2.6380 3.3039 -0.2630 H 1 noname 0.0643 38 H4 2.8348 1.5968 -1.5010 H 1 noname 0.1306 39 H5 2.9548 0.2149 0.8738 H 1 noname 0.0396 40 H6 3.8464 1.7458 0.7005 H 1 noname 0.0396 41 H7 2.2020 1.7458 1.3819 H 1 noname 0.0396 42 H8 4.0929 7.8836 -0.7245 H 1 noname 0.0520 43 H9 4.8095 6.0984 0.8667 H 1 noname 0.0459 44 H10 3.9490 4.4317 0.6521 H 1 noname 0.0459 45 H11 -2.2662 8.1310 -2.3446 H 1 noname 0.0289 46 H12 -1.6346 6.3775 -2.6455 H 1 noname 0.0289 47 H13 -2.7623 5.5299 0.3444 H 1 noname 0.0289 48 H14 -3.3680 7.3029 0.5765 H 1 noname 0.0289 49 H15 2.6403 8.8784 -2.1446 H 1 noname 0.0589 50 H16 2.1209 7.2281 -2.9002 H 1 noname 0.0589 51 H17 4.2228 5.7638 -2.9632 H 1 noname 0.0583 52 H18 5.0691 7.4513 -2.9880 H 1 noname 0.0583 53 H19 6.3952 4.6771 -0.2583 H 1 noname 0.0580 54 H20 5.0465 4.1365 -1.4638 H 1 noname 0.0580 55 H21 -2.5711 7.5506 2.0729 H 1 noname 0.0426 56 H22 -1.8294 9.0887 2.5754 H 1 noname 0.0426 57 H23 -3.4079 9.0887 1.7528 H 1 noname 0.0426 58 H24 -4.2484 7.2677 -1.5458 H 1 noname 0.0268 59 H25 -3.5959 5.5140 -1.7969 H 1 noname 0.0268 @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 25 33 1 37 26 33 1 38 28 34 1 39 29 34 1 40 3 35 1 41 4 36 1 42 6 37 1 43 11 38 1 44 13 39 1 45 13 40 1 46 13 41 1 47 21 42 1 48 22 43 1 49 22 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 32 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1