@MOLECULE DB01599 83 84 1 SMALL USER_CHARGES @ATOM 1 S1 -3.8051 -3.4082 -0.6071 S.3 1 noname -0.1120 2 C1 -5.5135 -3.2888 -0.8519 C.2 1 noname -0.0421 3 C2 -3.4122 -2.9854 1.0979 C.3 1 noname 0.0649 4 C3 -6.3257 -4.3957 -0.6349 C.2 1 noname -0.0382 5 C4 -6.0739 -2.0859 -1.2656 C.2 1 noname -0.0382 6 S2 -1.6347 -3.1097 1.3526 S.3 1 noname -0.1120 7 C5 -3.8701 -1.5544 1.3870 C.3 1 noname -0.0407 8 C6 -4.1314 -3.9515 2.0415 C.3 1 noname -0.0407 9 C7 -7.6984 -4.2997 -0.8316 C.2 1 noname -0.0207 10 C8 -7.4466 -1.9899 -1.4623 C.2 1 noname -0.0207 11 C9 -1.2572 -2.7034 2.9913 C.2 1 noname -0.0421 12 C10 -8.2588 -3.0969 -1.2453 C.2 1 noname -0.0056 13 C11 -8.5515 -5.4624 -0.6037 C.3 1 noname 0.0274 14 C12 -8.0352 -0.7265 -1.8969 C.3 1 noname 0.0274 15 C13 0.0625 -2.7282 3.4271 C.2 1 noname -0.0382 16 C14 -2.2735 -2.3520 3.8721 C.2 1 noname -0.0382 17 O1 -9.5920 -3.0037 -1.4364 O.3 1 noname -0.2853 18 C15 -9.0193 -5.4740 0.8530 C.3 1 noname -0.0560 19 C16 -7.7616 -6.7397 -0.8958 C.3 1 noname -0.0560 20 C17 -9.7677 -5.3919 -1.5293 C.3 1 noname -0.0560 21 C18 -8.4106 0.1094 -0.6716 C.3 1 noname -0.0560 22 C19 -7.0222 0.0421 -2.7477 C.3 1 noname -0.0560 23 C20 -9.2897 -1.0070 -2.7267 C.3 1 noname -0.0560 24 C21 0.3658 -2.4018 4.7438 C.2 1 noname -0.0207 25 C22 -1.9702 -2.0256 5.1887 C.2 1 noname -0.0207 26 C23 -0.6505 -2.0505 5.6245 C.2 1 noname -0.0056 27 C24 1.7519 -2.4279 5.2016 C.3 1 noname 0.0274 28 C25 -3.0377 -1.6566 6.1138 C.3 1 noname 0.0274 29 O2 -0.3559 -1.7334 6.9033 O.3 1 noname -0.2853 30 C26 2.0853 -3.8209 5.7394 C.3 1 noname -0.0560 31 C27 2.6815 -2.0967 4.0324 C.3 1 noname -0.0560 32 C28 1.9416 -1.3934 6.3127 C.3 1 noname -0.0560 33 C29 -3.5615 -2.9116 6.8149 C.3 1 noname -0.0560 34 C30 -4.1773 -0.9922 5.3387 C.3 1 noname -0.0560 35 C31 -2.4930 -0.6792 7.1574 C.3 1 noname -0.0560 36 H1 -5.8863 -5.3389 -0.3105 H 1 noname 0.0638 37 H2 -5.4370 -1.2179 -1.4358 H 1 noname 0.0638 38 H3 -3.9196 -1.3996 2.4648 H 1 noname 0.0253 39 H4 -3.1608 -0.8510 0.9511 H 1 noname 0.0253 40 H5 -4.8561 -1.3934 0.9511 H 1 noname 0.0253 41 H6 -3.9237 -3.6725 3.0745 H 1 noname 0.0253 42 H7 -5.2053 -3.9036 1.8611 H 1 noname 0.0253 43 H8 -3.7776 -4.9665 1.8611 H 1 noname 0.0253 44 H9 0.8595 -3.0037 2.7365 H 1 noname 0.0638 45 H10 -3.3083 -2.3326 3.5303 H 1 noname 0.0638 46 H11 -10.0357 -2.9727 -0.5856 H 1 noname 0.2182 47 H12 -9.1280 -6.5044 1.1915 H 1 noname 0.0239 48 H13 -8.2842 -4.9629 1.4748 H 1 noname 0.0239 49 H14 -9.9790 -4.9629 0.9306 H 1 noname 0.0239 50 H15 -7.4708 -7.2100 0.0435 H 1 noname 0.0239 51 H16 -8.3826 -7.4277 -1.4696 H 1 noname 0.0239 52 H17 -6.8687 -6.4915 -1.4696 H 1 noname 0.0239 53 H18 -10.6772 -5.3391 -0.9309 H 1 noname 0.0239 54 H19 -9.6947 -4.5046 -2.1582 H 1 noname 0.0239 55 H20 -9.7977 -6.2816 -2.1582 H 1 noname 0.0239 56 H21 -8.6642 -0.5529 0.1562 H 1 noname 0.0239 57 H22 -7.5665 0.7382 -0.3883 H 1 noname 0.0239 58 H23 -9.2684 0.7382 -0.9097 H 1 noname 0.0239 59 H24 -6.3264 0.5701 -2.0957 H 1 noname 0.0239 60 H25 -6.4713 -0.6571 -3.3768 H 1 noname 0.0239 61 H26 -7.5473 0.7609 -3.3768 H 1 noname 0.0239 62 H27 -10.1315 -1.1953 -2.0603 H 1 noname 0.0239 63 H28 -9.5098 -0.1443 -3.3554 H 1 noname 0.0239 64 H29 -9.1214 -1.8814 -3.3554 H 1 noname 0.0239 65 H30 -0.2383 -2.5380 7.4135 H 1 noname 0.2182 66 H31 2.0803 -3.8004 6.8292 H 1 noname 0.0239 67 H32 1.3409 -4.5345 5.3861 H 1 noname 0.0239 68 H33 3.0720 -4.1203 5.3861 H 1 noname 0.0239 69 H34 3.0407 -3.0214 3.5806 H 1 noname 0.0239 70 H35 2.1365 -1.5165 3.2879 H 1 noname 0.0239 71 H36 3.5297 -1.5165 4.3956 H 1 noname 0.0239 72 H37 2.1036 -1.9048 7.2616 H 1 noname 0.0239 73 H38 2.8055 -0.7691 6.0844 H 1 noname 0.0239 74 H39 1.0509 -0.7691 6.3839 H 1 noname 0.0239 75 H40 -3.5045 -2.7751 7.8948 H 1 noname 0.0239 76 H41 -4.5978 -3.0841 6.5246 H 1 noname 0.0239 77 H42 -2.9552 -3.7697 6.5246 H 1 noname 0.0239 78 H43 -4.8977 -0.5722 6.0406 H 1 noname 0.0239 79 H44 -3.7748 -0.1967 4.7116 H 1 noname 0.0239 80 H45 -4.6712 -1.7344 4.7116 H 1 noname 0.0239 81 H46 -2.7048 -1.0594 8.1567 H 1 noname 0.0239 82 H47 -1.4156 -0.5743 7.0294 H 1 noname 0.0239 83 H48 -2.9704 0.2923 7.0294 H 1 noname 0.0239 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 9 12 2 12 9 13 1 13 10 14 1 14 10 12 1 15 11 15 2 16 11 16 1 17 12 17 1 18 13 18 1 19 13 19 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 23 1 24 15 24 1 25 16 25 2 26 24 26 2 27 24 27 1 28 25 28 1 29 25 26 1 30 26 29 1 31 27 30 1 32 27 31 1 33 27 32 1 34 28 33 1 35 28 34 1 36 28 35 1 37 4 36 1 38 5 37 1 39 7 38 1 40 7 39 1 41 7 40 1 42 8 41 1 43 8 42 1 44 8 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 18 49 1 51 19 50 1 52 19 51 1 53 19 52 1 54 20 53 1 55 20 54 1 56 20 55 1 57 21 56 1 58 21 57 1 59 21 58 1 60 22 59 1 61 22 60 1 62 22 61 1 63 23 62 1 64 23 63 1 65 23 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 70 31 69 1 71 31 70 1 72 31 71 1 73 32 72 1 74 32 73 1 75 32 74 1 76 33 75 1 77 33 76 1 78 33 77 1 79 34 78 1 80 34 79 1 81 34 80 1 82 35 81 1 83 35 82 1 84 35 83 1 @SUBSTRUCTURE 1 noname 1