@MOLECULE 76960165 93 98 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2774 4.7579 0.7233 Cl 1 noname -0.0830 2 S1 3.2432 -0.1223 -1.6593 S.3 1 noname -0.1527 3 S2 8.3884 0.5563 2.1548 S.3 1 noname -0.1525 4 O1 -0.7638 -2.5307 -0.9228 O.3 1 noname -0.2188 5 O2 10.0939 -0.9512 4.5923 O.3 1 noname -0.2169 6 O3 0.3747 -2.1288 0.9495 O.2 1 noname -0.2558 7 O4 8.1829 -2.0078 4.7204 O.2 1 noname -0.2534 8 O5 9.6113 4.7447 6.2744 O.3 1 noname -0.3856 9 N1 1.8182 3.2593 -1.9024 N.2 1 noname -0.2499 10 C1 3.0093 -2.4866 -0.2284 C.3 1 noname -0.0113 11 C2 3.2527 -3.3315 1.0528 C.3 1 noname -0.0457 12 C3 3.9800 -3.7036 -0.2480 C.3 1 noname -0.0457 13 C4 3.6542 -1.0468 -0.1473 C.3 1 noname 0.0001 14 C5 1.6487 -2.7154 -1.0101 C.3 1 noname 0.0399 15 C6 9.2036 -2.0722 2.5234 C.3 1 noname 0.0652 16 C7 9.8634 -3.3924 2.0257 C.3 1 noname -0.0363 17 C8 8.3308 -3.2863 2.0923 C.3 1 noname -0.0363 18 C9 9.2859 -0.8854 1.5173 C.3 1 noname 0.0089 19 C10 0.4105 -2.4431 -0.2620 C.2 1 noname 0.1351 20 C11 9.1584 -1.7313 3.9873 C.2 1 noname 0.1385 21 C12 4.1654 1.4331 -1.6036 C.3 1 noname 0.0353 22 C13 8.4864 1.7808 0.8240 C.3 1 noname 0.0301 23 C14 5.6166 1.0919 -1.5696 C.2 1 noname -0.0464 24 C15 3.8825 2.3456 -2.8244 C.3 1 noname 0.0478 25 C16 7.7336 1.2951 -0.3499 C.2 1 noname -0.0465 26 C17 7.8859 3.0876 1.3570 C.3 1 noname -0.0331 27 C18 6.3370 1.4936 -0.4497 C.2 1 noname -0.0447 28 C19 6.2984 0.3843 -2.5919 C.2 1 noname -0.0525 29 C20 2.4435 2.6195 -2.9293 C.2 1 noname -0.0029 30 C21 8.6258 3.7395 2.5068 C.3 1 noname 0.0096 31 C22 8.4109 0.6261 -1.3930 C.2 1 noname -0.0526 32 C23 7.6872 0.1540 -2.5002 C.2 1 noname -0.0569 33 C24 8.0438 4.9565 3.0783 C.2 1 noname -0.0443 34 C25 1.6880 2.1262 -4.0142 C.2 1 noname -0.0337 35 C26 8.6854 5.5378 4.2129 C.2 1 noname -0.0453 36 C27 9.9833 5.0404 4.9298 C.3 1 noname 0.0844 37 C28 6.8501 5.5205 2.5301 C.2 1 noname -0.0617 38 C29 0.3060 2.3215 -4.0315 C.2 1 noname -0.0334 39 C30 0.4751 3.4158 -1.8559 C.2 1 noname 0.0273 40 C31 -0.3275 2.9405 -2.9291 C.2 1 noname -0.0016 41 C32 8.0357 6.6934 4.7417 C.2 1 noname -0.0498 42 C33 6.2721 6.6813 3.0561 C.2 1 noname -0.0624 43 C34 11.0601 6.1304 5.0199 C.3 1 noname -0.0321 44 C35 10.8282 3.7828 4.5802 C.3 1 noname -0.0321 45 C36 6.8833 7.2714 4.1688 C.2 1 noname -0.0661 46 C37 -0.1350 4.0192 -0.7361 C.2 1 noname 0.0157 47 C38 -1.7228 3.0712 -2.8627 C.2 1 noname -0.0319 48 C39 -1.5373 4.1060 -0.6572 C.2 1 noname -0.0042 49 C40 -2.3300 3.6270 -1.7203 C.2 1 noname -0.0255 50 H1 3.6317 -4.6274 -0.7307 H 1 noname 0.0273 51 H2 5.0461 -3.4576 -0.3061 H 1 noname 0.0273 52 H3 2.4469 -3.9992 1.3706 H 1 noname 0.0273 53 H4 3.8984 -2.9133 1.8276 H 1 noname 0.0273 54 H5 3.2916 -0.4775 0.7139 H 1 noname 0.0386 55 H6 4.7441 -1.0699 -0.0551 H 1 noname 0.0386 56 H7 1.5680 -2.0844 -1.8945 H 1 noname 0.0378 57 H8 1.5955 -3.7322 -1.4169 H 1 noname 0.0378 58 H9 7.7853 -3.1786 1.1468 H 1 noname 0.0278 59 H10 7.8744 -3.8648 2.9027 H 1 noname 0.0278 60 H11 10.3089 -3.3658 1.0219 H 1 noname 0.0278 61 H12 10.3095 -4.0505 2.7707 H 1 noname 0.0278 62 H13 8.7929 -1.1587 0.5901 H 1 noname 0.0391 63 H14 10.3260 -0.6182 1.2851 H 1 noname 0.0391 64 H15 3.8082 1.9585 -0.7032 H 1 noname 0.0470 65 H16 9.5301 1.9651 0.5782 H 1 noname 0.0466 66 H17 4.2234 1.8280 -3.7232 H 1 noname 0.0347 67 H18 4.4345 3.2917 -2.7522 H 1 noname 0.0347 68 H19 -1.5945 -2.4135 -0.4291 H 1 noname 0.2213 69 H20 6.8824 2.8867 1.7572 H 1 noname 0.0284 70 H21 7.7767 3.7799 0.5123 H 1 noname 0.0284 71 H22 5.8149 1.9528 0.2866 H 1 noname 0.0629 72 H23 9.9958 -0.7222 5.5470 H 1 noname 0.2213 73 H24 5.7965 0.0226 -3.4096 H 1 noname 0.0625 74 H25 8.6589 3.0149 3.2995 H 1 noname 0.0316 75 H26 9.6014 3.9415 2.1140 H 1 noname 0.0316 76 H27 9.4140 0.4664 -1.3478 H 1 noname 0.0625 77 H28 8.1769 -0.3602 -3.2469 H 1 noname 0.0622 78 H29 2.1290 1.6018 -4.7744 H 1 noname 0.0641 79 H30 6.3522 5.1199 1.7232 H 1 noname 0.0625 80 H31 -0.2335 1.9887 -4.8342 H 1 noname 0.0630 81 H32 8.4281 7.1546 5.5643 H 1 noname 0.0626 82 H33 5.4492 7.0987 2.6332 H 1 noname 0.0622 83 H34 11.2642 3.7280 3.5949 H 1 noname 0.0263 84 H35 10.2383 2.8854 4.7668 H 1 noname 0.0263 85 H36 11.6566 3.7617 5.2883 H 1 noname 0.0263 86 H37 11.3876 6.4013 4.0162 H 1 noname 0.0263 87 H38 10.6475 7.0084 5.5169 H 1 noname 0.0263 88 H39 11.9097 5.7555 5.5906 H 1 noname 0.0263 89 H40 6.5034 8.1229 4.5543 H 1 noname 0.0622 90 H41 0.4499 4.3763 0.0194 H 1 noname 0.0661 91 H42 -2.3092 2.7522 -3.6349 H 1 noname 0.0630 92 H43 8.9204 4.0497 6.2768 H 1 noname 0.2112 93 H44 -3.3506 3.6659 -1.6717 H 1 noname 0.0638 @BOND 1 1 48 1 2 2 13 1 3 2 21 1 4 3 18 1 5 3 22 1 6 4 19 1 7 4 68 1 8 5 20 1 9 5 72 1 10 6 19 2 11 7 20 2 12 8 36 1 13 8 92 1 14 9 29 2 15 9 39 1 16 10 11 1 17 10 12 1 18 10 13 1 19 10 14 1 20 11 12 1 21 11 52 1 22 11 53 1 23 12 50 1 24 12 51 1 25 13 54 1 26 13 55 1 27 14 19 1 28 14 56 1 29 14 57 1 30 15 16 1 31 15 17 1 32 15 18 1 33 15 20 1 34 16 17 1 35 16 60 1 36 16 61 1 37 17 58 1 38 17 59 1 39 18 62 1 40 18 63 1 41 21 23 1 42 21 24 1 43 21 64 1 44 22 25 1 45 22 26 1 46 22 65 1 47 23 27 1 48 23 28 2 49 24 29 1 50 24 66 1 51 24 67 1 52 25 27 2 53 25 31 1 54 26 30 1 55 26 69 1 56 26 70 1 57 27 71 1 58 28 32 1 59 28 73 1 60 29 34 1 61 30 33 1 62 30 74 1 63 30 75 1 64 31 32 2 65 31 76 1 66 32 77 1 67 33 35 1 68 33 37 2 69 34 38 2 70 34 78 1 71 35 36 1 72 35 41 2 73 36 43 1 74 36 44 1 75 37 42 1 76 37 79 1 77 38 40 1 78 38 80 1 79 39 40 2 80 39 46 1 81 40 47 1 82 41 45 1 83 41 81 1 84 42 45 2 85 42 82 1 86 43 86 1 87 43 87 1 88 43 88 1 89 44 83 1 90 44 84 1 91 44 85 1 92 45 89 1 93 46 48 2 94 46 90 1 95 47 49 2 96 47 91 1 97 48 49 1 98 49 93 1 @SUBSTRUCTURE 1 noname 1