@MOLECULE DB04748 94 97 1 SMALL USER_CHARGES @ATOM 1 S1 -0.1680 0.8283 -0.0524 S 1 noname -0.1134 2 O1 1.3734 1.0057 0.3611 O.2 1 noname -0.1973 3 O2 -0.3992 -0.6469 -0.6408 O.2 1 noname -0.1973 4 N1 -1.2030 1.0419 1.3530 N.3 1 noname 0.0099 5 C1 -0.6117 2.0755 -1.2168 C.2 1 noname 0.0283 6 C2 -0.6069 0.3248 2.4661 C.3 1 noname 0.0442 7 C3 -2.5274 0.4904 1.0712 C.3 1 noname 0.0189 8 C4 -1.1156 3.3199 -0.7080 C.2 1 noname 0.0205 9 C5 -0.4608 1.8339 -2.6218 C.2 1 noname 0.0205 10 C6 -1.5452 0.3640 3.6739 C.3 1 noname 0.0842 11 C7 -3.1385 1.2185 -0.1276 C.3 1 noname -0.0329 12 C8 -1.4881 4.3481 -1.6244 C.2 1 noname -0.0100 13 C9 -0.8309 2.8624 -3.5426 C.2 1 noname -0.0100 14 O3 -2.7989 -0.2276 3.3396 O.3 1 noname -0.3900 15 C10 -0.8894 -0.2725 4.9262 C.3 1 noname 0.0454 16 C11 -4.5245 0.6413 -0.4225 C.3 1 noname -0.0615 17 C12 -3.2643 2.7096 0.1912 C.3 1 noname -0.0615 18 C13 -1.3391 4.0996 -3.0270 C.2 1 noname -0.0024 19 N2 -1.8079 -0.1916 6.0659 N.3 1 noname -0.0702 20 C14 -0.4660 -1.7648 4.7928 C.3 1 noname -0.0094 21 C15 -1.6938 5.0763 -3.9045 C.2 1 noname 0.0432 22 C16 -1.5178 1.0019 6.8713 C.2 1 noname 0.0480 23 C17 0.2311 -2.4309 5.9202 C.2 1 noname -0.0542 24 N3 -1.5715 4.8817 -5.1586 N.2 1 noname -0.2140 25 O4 -0.6152 1.8225 6.5987 O.2 1 noname -0.2902 26 C18 -2.4605 1.1294 8.1017 C.3 1 noname 0.0942 27 C19 0.4294 -3.8426 5.7594 C.2 1 noname -0.0568 28 C20 0.6705 -1.7597 7.1207 C.2 1 noname -0.0568 29 O5 -1.9014 5.7901 -5.9748 O.3 1 noname -0.2114 30 N4 -2.3164 2.3122 8.9979 N.3 1 noname -0.0521 31 C21 -3.9468 1.0593 7.7142 C.3 1 noname -0.0224 32 C22 1.0513 -4.5964 6.8032 C.2 1 noname -0.0604 33 C23 1.2855 -2.5013 8.1707 C.2 1 noname -0.0604 34 C24 -1.5080 1.9078 10.1483 C.2 1 noname -0.0269 35 C25 -1.7971 3.6060 8.4724 C.3 1 noname 0.0213 36 C26 -4.2763 2.1991 6.7482 C.3 1 noname -0.0608 37 C27 -4.8084 1.1914 8.9717 C.3 1 noname -0.0608 38 C28 1.4630 -3.9095 7.9908 C.2 1 noname -0.0616 39 O6 -1.7386 0.9709 10.9431 O.2 1 noname -0.2895 40 N5 -0.3749 2.8292 10.1728 N.3 1 noname -0.0561 41 C29 -0.5344 3.9701 9.2646 C.3 1 noname 0.0209 42 C30 0.8407 2.5169 10.9235 C.3 1 noname 0.0504 43 C31 1.9718 1.8835 10.2550 C.2 1 noname 0.0395 44 N6 2.3021 0.5912 10.5582 N.2 1 noname -0.2252 45 C32 2.7913 2.5436 9.3225 C.2 1 noname 0.0421 46 C33 3.3585 -0.0772 10.0433 C.2 1 noname 0.0696 47 S2 3.9534 1.2521 9.0289 S.3 1 noname -0.1965 48 C34 3.8467 -1.4373 10.2519 C.3 1 noname 0.0573 49 H1 -0.5299 -0.7132 2.1425 H 1 noname 0.0472 50 H2 0.2924 0.8817 2.7295 H 1 noname 0.0472 51 H3 -2.3645 -0.5467 0.7780 H 1 noname 0.0447 52 H4 -3.1401 0.7205 1.9429 H 1 noname 0.0447 53 H5 -1.2146 3.4828 0.3652 H 1 noname 0.0639 54 H6 -0.0706 0.8829 -2.9844 H 1 noname 0.0639 55 H7 -1.8212 1.3920 3.9089 H 1 noname 0.0630 56 H8 -2.4969 1.0861 -0.9988 H 1 noname 0.0310 57 H9 -1.8769 5.2997 -1.2621 H 1 noname 0.0629 58 H10 -0.7277 2.7063 -4.6165 H 1 noname 0.0629 59 H11 -3.2721 -0.4509 4.1445 H 1 noname 0.2105 60 H12 0.0009 0.3269 5.1165 H 1 noname 0.0500 61 H13 -5.0364 0.4281 0.5159 H 1 noname 0.0233 62 H14 -5.1043 1.3639 -0.9967 H 1 noname 0.0233 63 H15 -4.4200 -0.2793 -0.9967 H 1 noname 0.0233 64 H16 -3.2762 2.8503 1.2720 H 1 noname 0.0233 65 H17 -2.4164 3.2452 -0.2357 H 1 noname 0.0233 66 H18 -4.1900 3.0956 -0.2357 H 1 noname 0.0233 67 H19 -2.5361 -0.8619 6.2674 H 1 noname 0.1314 68 H20 -1.3954 -2.3267 4.7004 H 1 noname 0.0333 69 H21 0.2688 -1.7908 3.9881 H 1 noname 0.0333 70 H22 -2.0879 6.0438 -3.5934 H 1 noname 0.0870 71 H23 -2.1216 0.2936 8.7138 H 1 noname 0.0572 72 H24 0.1079 -4.3418 4.8453 H 1 noname 0.0625 73 H25 0.5367 -0.6840 7.2352 H 1 noname 0.0625 74 H26 -2.1842 6.5688 -5.4897 H 1 noname 0.2481 75 H27 -4.1568 0.1049 7.2314 H 1 noname 0.0318 76 H28 1.2078 -5.6698 6.6961 H 1 noname 0.0622 77 H29 1.6108 -2.0057 9.0853 H 1 noname 0.0622 78 H30 -1.4969 3.4243 7.4404 H 1 noname 0.0450 79 H31 -2.5537 4.3583 8.6955 H 1 noname 0.0450 80 H32 -4.5348 3.0931 7.3158 H 1 noname 0.0234 81 H33 -3.4095 2.4053 6.1204 H 1 noname 0.0234 82 H34 -5.1195 1.9110 6.1204 H 1 noname 0.0234 83 H35 -5.0632 0.1989 9.3434 H 1 noname 0.0234 84 H36 -4.2538 1.7346 9.7367 H 1 noname 0.0234 85 H37 -5.7221 1.7346 8.7306 H 1 noname 0.0234 86 H38 1.9312 -4.4824 8.7912 H 1 noname 0.0622 87 H39 0.3185 3.9697 8.5859 H 1 noname 0.0449 88 H40 -0.7441 4.8479 9.8758 H 1 noname 0.0449 89 H41 1.2223 3.4872 11.2410 H 1 noname 0.0503 90 H42 0.5221 1.7866 11.6673 H 1 noname 0.0503 91 H43 2.6120 3.5654 8.9879 H 1 noname 0.0759 92 H44 3.9185 -1.6375 11.3210 H 1 noname 0.0304 93 H45 3.1553 -2.1455 9.7953 H 1 noname 0.0304 94 H46 4.8306 -1.5442 9.7953 H 1 noname 0.0304 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 2 18 13 18 1 19 15 19 1 20 15 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 21 24 2 25 22 25 2 26 22 26 1 27 23 27 2 28 23 28 1 29 24 29 1 30 26 30 1 31 26 31 1 32 27 32 1 33 28 33 2 34 30 34 1 35 30 35 1 36 31 36 1 37 31 37 1 38 32 38 2 39 33 38 1 40 34 39 2 41 34 40 1 42 35 41 1 43 40 42 1 44 40 41 1 45 42 43 1 46 43 44 1 47 43 45 2 48 44 46 2 49 45 47 1 50 46 48 1 51 46 47 1 52 6 49 1 53 6 50 1 54 7 51 1 55 7 52 1 56 8 53 1 57 9 54 1 58 10 55 1 59 11 56 1 60 12 57 1 61 13 58 1 62 14 59 1 63 15 60 1 64 16 61 1 65 16 62 1 66 16 63 1 67 17 64 1 68 17 65 1 69 17 66 1 70 19 67 1 71 20 68 1 72 20 69 1 73 21 70 1 74 26 71 1 75 27 72 1 76 28 73 1 77 29 74 1 78 31 75 1 79 32 76 1 80 33 77 1 81 35 78 1 82 35 79 1 83 36 80 1 84 36 81 1 85 36 82 1 86 37 83 1 87 37 84 1 88 37 85 1 89 38 86 1 90 41 87 1 91 41 88 1 92 42 89 1 93 42 90 1 94 45 91 1 95 48 92 1 96 48 93 1 97 48 94 1 @SUBSTRUCTURE 1 noname 1