@MOLECULE FDBD02012 136 142 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9648 2.3907 0.0609 C.3 1 UNK -0.0650 2 C1 -1.2455 0.8894 -0.0299 C.3 1 UNK -0.0510 3 C2 -0.8726 0.3843 -1.4251 C.3 1 UNK -0.0174 4 C3 -1.7909 1.0312 -2.4639 C.3 1 UNK -0.0601 5 C4 -1.0350 -1.1362 -1.4773 C.3 1 UNK 0.0671 6 C5 -0.5422 -1.6547 -2.8299 C.3 1 UNK -0.0170 7 C6 0.9551 -1.3726 -2.9685 C.3 1 UNK -0.0601 8 C7 -0.7860 -3.1607 -2.9234 C.3 1 UNK -0.0432 9 C8 -2.2678 -3.4555 -2.6801 C.3 1 UNK 0.0019 10 C9 -2.6871 -2.8740 -1.3244 C.3 1 UNK 0.1741 11 C10 -4.1831 -3.1145 -1.1302 C.3 1 UNK 0.0387 12 C11 -4.6140 -2.6713 0.2677 C.3 1 UNK 0.1103 13 C12 -3.7592 -3.3771 1.3193 C.3 1 UNK 0.0113 14 C13 -2.2790 -3.1153 1.0403 C.3 1 UNK 0.0687 15 C14 -1.4398 -3.9220 2.0346 C.3 1 UNK -0.0078 16 C15 -1.3468 -3.2092 3.3574 C.2 1 UNK -0.0801 17 C16 -1.7435 -3.8118 4.4528 C.2 1 UNK -0.0475 18 C17 -2.3115 -5.2067 4.3595 C.3 1 UNK -0.0413 19 C18 -1.6193 -3.1406 5.7952 C.3 1 UNK 0.0884 20 C19 -2.9983 -3.0686 6.4625 C.3 1 UNK 0.0048 21 C20 -2.9671 -2.0465 7.6006 C.3 1 UNK -0.0563 22 C21 -4.0054 -2.6453 5.4279 C.2 1 UNK -0.0784 23 C22 -5.2936 -2.9511 5.5333 C.2 1 UNK -0.0652 24 C23 -6.1868 -2.5095 4.4526 C.2 1 UNK -0.0578 25 C24 -7.4650 -2.8489 4.4005 C.2 1 UNK -0.0094 26 C25 -8.2865 -3.6708 5.3558 C.3 1 UNK 0.0724 27 O -9.6410 -3.6925 4.9103 O.3 1 UNK -0.3661 28 C26 -9.7907 -2.9463 3.7014 C.3 1 UNK 0.1222 29 C27 -10.4295 -3.8190 2.6251 C.3 1 UNK 0.1052 30 C28 -10.2240 -3.2207 1.2548 C.2 1 UNK -0.0450 31 C29 -8.9868 -2.8798 0.9238 C.2 1 UNK -0.0658 32 C30 -7.9471 -3.1339 1.9937 C.3 1 UNK 0.1099 33 C31 -6.6053 -2.5970 1.5803 C.2 1 UNK 0.3175 34 O1 -6.0631 -1.7543 2.2554 O.2 1 UNK -0.2501 35 O2 -6.0066 -3.0450 0.4698 O.3 1 UNK -0.4606 36 C32 -8.4114 -2.4524 3.2808 C.3 1 UNK 0.1344 37 O3 -8.4140 -1.0368 3.1207 O.3 1 UNK -0.3804 38 C33 -11.3758 -3.0202 0.3039 C.3 1 UNK -0.0413 39 O4 -9.8382 -5.1193 2.6627 O.3 1 UNK -0.3848 40 O5 -1.1057 -1.8186 5.6206 O.3 1 UNK -0.3432 41 C34 0.3203 -1.7384 5.6658 C.3 1 UNK 0.1628 42 C35 0.7617 -0.3079 5.3457 C.3 1 UNK 0.0273 43 C36 0.2087 0.6399 6.4145 C.3 1 UNK 0.0915 44 C37 0.6929 0.1767 7.7919 C.3 1 UNK 0.1137 45 C38 0.2542 -1.2726 8.0175 C.3 1 UNK 0.0875 46 C39 0.7852 -1.7624 9.3662 C.3 1 UNK -0.0361 47 O6 0.7765 -2.0955 6.9722 O.3 1 UNK -0.3456 48 O7 0.1253 1.0116 8.8032 O.3 1 UNK -0.3429 49 C40 0.8971 2.1785 9.0943 C.3 1 UNK 0.1626 50 C41 0.0661 3.1407 9.9471 C.3 1 UNK 0.0272 51 C42 -0.2755 2.4653 11.2788 C.3 1 UNK 0.0911 52 C43 1.0235 2.0460 11.9740 C.3 1 UNK 0.1073 53 C44 1.8175 1.1261 11.0429 C.3 1 UNK 0.0871 54 C45 3.1442 0.7508 11.7061 C.3 1 UNK -0.0361 55 O8 2.0751 1.8041 9.8114 O.3 1 UNK -0.3456 56 O9 0.7147 1.3514 13.1841 O.3 1 UNK -0.3867 57 O10 -0.9903 3.3818 12.1101 O.3 1 UNK -0.3770 58 C46 -2.4088 3.3319 11.9446 C.3 1 UNK 0.0369 59 O11 0.6748 1.9673 6.1636 O.3 1 UNK -0.3770 60 C47 -0.1839 2.7346 5.3175 C.3 1 UNK 0.0369 61 O12 -1.9601 -3.5311 -0.2868 O.3 1 UNK -0.3448 62 O13 -2.4129 -1.4733 -1.3067 O.3 1 UNK -0.3447 63 H -1.2256 2.7439 1.0367 H 1 UNK 0.0230 64 H1 -1.5473 2.9075 -0.6730 H 1 UNK 0.0230 65 H2 0.0748 2.5706 -0.1175 H 1 UNK 0.0230 66 H3 -2.2851 0.7095 0.1485 H 1 UNK 0.0266 67 H4 -0.6630 0.3726 0.7040 H 1 UNK 0.0266 68 H5 0.1439 0.6419 -1.6378 H 1 UNK 0.0323 69 H6 -2.8074 0.7735 -2.2511 H 1 UNK 0.0233 70 H7 -1.5302 0.6780 -3.4397 H 1 UNK 0.0233 71 H8 -1.6774 2.0945 -2.4274 H 1 UNK 0.0233 72 H9 -0.4603 -1.5852 -0.6944 H 1 UNK 0.0602 73 H10 -1.0750 -1.1595 -3.6147 H 1 UNK 0.0323 74 H11 1.4857 -1.8687 -2.1829 H 1 UNK 0.0233 75 H12 1.1268 -0.3184 -2.9046 H 1 UNK 0.0233 76 H13 1.2999 -1.7334 -3.9150 H 1 UNK 0.0233 77 H14 -0.1968 -3.6636 -2.1853 H 1 UNK 0.0270 78 H15 -0.5097 -3.5062 -3.8977 H 1 UNK 0.0270 79 H16 -2.4257 -4.5138 -2.6788 H 1 UNK 0.0317 80 H17 -2.8531 -3.0093 -3.4568 H 1 UNK 0.0317 81 H18 -4.3916 -4.1571 -1.2499 H 1 UNK 0.0353 82 H19 -4.7245 -2.5468 -1.8579 H 1 UNK 0.0353 83 H20 -4.4931 -1.6121 0.3596 H 1 UNK 0.0736 84 H21 -3.9473 -4.4298 1.2825 H 1 UNK 0.0326 85 H22 -4.0089 -3.0012 2.2895 H 1 UNK 0.0326 86 H23 -2.0716 -2.0707 1.1439 H 1 UNK 0.0601 87 H24 -0.4552 -4.0535 1.6370 H 1 UNK 0.0332 88 H25 -1.9091 -4.8712 2.1887 H 1 UNK 0.0332 89 H26 -0.9718 -2.2488 3.4022 H 1 UNK 0.0573 90 H27 -2.3235 -5.5192 3.3362 H 1 UNK 0.0275 91 H28 -3.3093 -5.2121 4.7458 H 1 UNK 0.0275 92 H29 -1.7044 -5.8779 4.9303 H 1 UNK 0.0275 93 H30 -0.9532 -3.7042 6.4145 H 1 UNK 0.0650 94 H31 -3.2633 -4.0244 6.8638 H 1 UNK 0.0369 95 H32 -2.7029 -1.0860 7.2102 H 1 UNK 0.0236 96 H33 -2.2437 -2.3465 8.3297 H 1 UNK 0.0236 97 H34 -3.9330 -1.9923 8.0579 H 1 UNK 0.0236 98 H35 -3.6855 -2.1009 4.6116 H 1 UNK 0.0576 99 H36 -5.6539 -3.4790 6.3436 H 1 UNK 0.0615 100 H37 -5.8020 -1.9112 3.7050 H 1 UNK 0.0619 101 H38 -8.2381 -3.2382 6.3333 H 1 UNK 0.0608 102 H39 -7.9038 -4.6694 5.3920 H 1 UNK 0.0608 103 H40 -10.4358 -2.1055 3.8488 H 1 UNK 0.0658 104 H41 -11.4804 -3.8823 2.8163 H 1 UNK 0.0667 105 H42 -8.7503 -2.4719 0.0058 H 1 UNK 0.0581 106 H43 -7.8406 -4.1877 2.1456 H 1 UNK 0.0489 107 H44 -8.7104 -0.6188 3.9443 H 1 UNK 0.2108 108 H45 -12.2808 -3.3590 0.7634 H 1 UNK 0.0275 109 H46 -11.2000 -3.5783 -0.5919 H 1 UNK 0.0275 110 H47 -11.4644 -1.9810 0.0651 H 1 UNK 0.0275 111 H48 -8.8868 -5.0470 2.4880 H 1 UNK 0.2103 112 H49 0.7378 -2.4105 4.9455 H 1 UNK 0.0911 113 H50 0.3851 -0.0234 4.3854 H 1 UNK 0.0340 114 H51 1.8303 -0.2547 5.3357 H 1 UNK 0.0340 115 H52 -0.8609 0.6317 6.3869 H 1 UNK 0.0624 116 H53 1.7599 0.2407 7.8390 H 1 UNK 0.0649 117 H54 -0.8144 -1.3269 8.0145 H 1 UNK 0.0621 118 H55 1.8538 -1.7083 9.3697 H 1 UNK 0.0255 119 H56 0.4788 -2.7755 9.5235 H 1 UNK 0.0255 120 H57 0.3943 -1.1460 10.1486 H 1 UNK 0.0255 121 H58 1.1737 2.6599 8.1796 H 1 UNK 0.0910 122 H59 -0.8369 3.3891 9.4296 H 1 UNK 0.0340 123 H60 0.6255 4.0343 10.1299 H 1 UNK 0.0340 124 H61 -0.8841 1.6032 11.1016 H 1 UNK 0.0624 125 H62 1.6056 2.9139 12.2037 H 1 UNK 0.0645 126 H63 1.2520 0.2384 10.8504 H 1 UNK 0.0621 127 H64 3.7102 1.6382 11.8989 H 1 UNK 0.0255 128 H65 3.6992 0.1082 11.0550 H 1 UNK 0.0255 129 H66 2.9511 0.2436 12.6282 H 1 UNK 0.0255 130 H67 0.1869 0.5638 12.9792 H 1 UNK 0.2100 131 H68 -2.8693 4.0434 12.5977 H 1 UNK 0.0524 132 H69 -2.7612 2.3498 12.1816 H 1 UNK 0.0524 133 H70 -2.6580 3.5651 10.9305 H 1 UNK 0.0524 134 H71 0.2318 3.7107 5.1784 H 1 UNK 0.0524 135 H72 -1.1491 2.8194 5.7716 H 1 UNK 0.0524 136 H73 -0.2775 2.2483 4.3690 H 1 UNK 0.0524 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 62 1 6 5 6 1 7 6 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 10 61 1 12 10 11 1 13 10 62 1 14 11 12 1 15 12 35 1 16 12 13 1 17 13 14 1 18 14 15 1 19 14 61 1 20 15 16 1 21 16 17 2 22 17 18 1 23 17 19 1 24 19 20 1 25 19 40 1 26 20 21 1 27 20 22 1 28 22 23 2 29 23 24 1 30 24 25 2 31 25 36 1 32 25 26 1 33 26 27 1 34 27 28 1 35 28 36 1 36 28 29 1 37 29 30 1 38 29 39 1 39 30 31 2 40 30 38 1 41 31 32 1 42 32 33 1 43 32 36 1 44 33 34 2 45 33 35 1 46 36 37 1 47 40 41 1 48 41 47 1 49 41 42 1 50 42 43 1 51 43 44 1 52 43 59 1 53 44 45 1 54 44 48 1 55 45 46 1 56 45 47 1 57 48 49 1 58 49 55 1 59 49 50 1 60 50 51 1 61 51 52 1 62 51 57 1 63 52 53 1 64 52 56 1 65 53 54 1 66 53 55 1 67 57 58 1 68 59 60 1 69 1 63 1 70 1 64 1 71 1 65 1 72 2 66 1 73 2 67 1 74 3 68 1 75 4 69 1 76 4 70 1 77 4 71 1 78 5 72 1 79 6 73 1 80 7 74 1 81 7 75 1 82 7 76 1 83 8 77 1 84 8 78 1 85 9 79 1 86 9 80 1 87 11 81 1 88 11 82 1 89 12 83 1 90 13 84 1 91 13 85 1 92 14 86 1 93 15 87 1 94 15 88 1 95 16 89 1 96 18 90 1 97 18 91 1 98 18 92 1 99 19 93 1 100 20 94 1 101 21 95 1 102 21 96 1 103 21 97 1 104 22 98 1 105 23 99 1 106 24 100 1 107 26 101 1 108 26 102 1 109 28 103 1 110 29 104 1 111 31 105 1 112 32 106 1 113 37 107 1 114 38 108 1 115 38 109 1 116 38 110 1 117 39 111 1 118 41 112 1 119 42 113 1 120 42 114 1 121 43 115 1 122 44 116 1 123 45 117 1 124 46 118 1 125 46 119 1 126 46 120 1 127 49 121 1 128 50 122 1 129 50 123 1 130 51 124 1 131 52 125 1 132 53 126 1 133 54 127 1 134 54 128 1 135 54 129 1 136 56 130 1 137 58 131 1 138 58 132 1 139 58 133 1 140 60 134 1 141 60 135 1 142 60 136 1