@MOLECULE 2h,6h-benzo[fg]cyclobut[kl]indeno[1,2-d][3]benzoxocin-14,15-imine-3,4b,11c(5h,6ah)-triol, 12-chloro-3,3a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-tetradecahydro-8,8,15a,15b-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2r,3s,3as,4ar,4bs,6ar,6bs,8as,9ar,11cr,15as,15br,17as)- 89 98 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4630 1.7502 -0.9168 C.3 1 UNL1 -0.2593 2 C 4.5097 1.1203 0.0805 C.3 1 UNL1 0.3067 3 C 5.6765 1.4967 -0.8824 C.3 1 UNL1 -0.1762 4 C 1.3751 1.4249 1.3788 C.3 1 UNL1 0.1658 5 C -0.1312 1.3452 0.9703 C.3 1 UNL1 -0.1774 6 C -0.5621 -0.1317 1.3793 C.3 1 UNL1 0.0578 7 C -2.9294 0.6316 0.9274 C.3 1 UNL1 0.2782 8 C -1.8534 -0.4667 0.5994 C.3 1 UNL1 0.0499 9 C -4.7602 -1.0444 0.5088 C.3 1 UNL1 0.0930 10 C -6.9345 -0.4421 -0.2017 C.3 1 UNL1 0.0275 11 C -6.5399 0.9214 -0.8293 C.3 1 UNL1 0.0898 12 C -4.1880 0.3088 0.1173 C.3 1 UNL1 0.0227 13 C -5.1058 1.3085 -0.4967 C.3 1 UNL1 -0.0789 14 N 1.1396 -2.1252 0.7678 N.ar 1 UNL1 -0.3425 15 C 3.4410 -3.0707 0.1960 C.ar 1 UNL1 -0.2105 16 C 3.2642 4.1679 -0.0958 C.3 1 UNL1 -0.4807 17 C 1.3551 3.0583 -1.3092 C.3 1 UNL1 -0.5021 18 C -9.3923 -0.3637 -0.7562 C.3 1 UNL1 -0.4595 19 C -0.6979 -0.3029 2.8982 C.3 1 UNL1 -0.4558 20 C -1.5520 -0.4776 -0.9083 C.3 1 UNL1 -0.4684 21 H 3.7936 2.0702 1.6316 H 1 UNL1 0.3533 22 H 0.5834 -2.9462 0.7605 H 1 UNL1 0.3152 23 H -3.8069 1.1659 2.6342 H 1 UNL1 0.3153 24 H -6.1055 0.1708 -2.5954 H 1 UNL1 0.3363 25 C 4.7276 -2.6578 -0.0893 C.ar 1 UNL1 0.0196 26 C 4.6401 2.1538 -1.8463 C.3 1 UNL1 -0.2701 27 C 6.5141 -0.8818 -0.5512 C.3 1 UNL1 -0.2893 28 C -2.4621 2.0876 0.7664 C.3 1 UNL1 -0.3347 29 C -1.1293 2.3553 1.4912 C.3 1 UNL1 -0.2582 30 C -2.4339 -1.8409 1.0029 C.3 1 UNL1 -0.2781 31 C -3.7442 -2.1662 0.2732 C.3 1 UNL1 -0.2862 32 O 4.6756 1.7735 1.2939 O.3 1 UNL1 -0.5532 33 O -3.3009 0.4104 2.2805 O.3 1 UNL1 -0.5666 34 O -6.6795 0.8855 -2.2251 O.3 1 UNL1 -0.5204 35 C -8.0868 -1.0588 -0.9513 C.2 1 UNL1 0.0417 36 C 6.4449 0.3431 -1.4251 C.2 1 UNL1 0.0658 37 C 5.1500 -1.3126 -0.1115 C.ar 1 UNL1 -0.0152 38 C 0.7159 -0.8372 1.0185 C.ar 1 UNL1 0.0900 39 CL 5.8587 -3.8875 -0.4762 Cl 1 UNL1 -0.0961 40 O 2.1006 2.5366 0.9580 O.3 1 UNL1 -0.4759 41 O -5.8638 -1.3677 -0.3198 O.3 1 UNL1 -0.3914 42 O -4.1284 0.6049 -1.2734 O.3 1 UNL1 -0.3117 43 C 2.5414 2.8352 -0.3679 C.3 1 UNL1 0.3438 44 C -7.9391 -2.1301 -1.7312 C.2 1 UNL1 -0.3372 45 C 7.0739 0.3985 -2.6011 C.2 1 UNL1 -0.3829 46 C 2.5248 -2.0688 0.5356 C.ar 1 UNL1 0.0771 47 C 4.2398 -0.3364 0.2583 C.ar 1 UNL1 -0.0480 48 C 1.8014 0.0513 0.9913 C.ar 1 UNL1 -0.2314 49 C 2.9464 -0.6983 0.6394 C.ar 1 UNL1 -0.0265 50 H -5.0948 -1.0232 1.5740 H 1 UNL1 0.1428 51 H 1.4795 1.5897 2.4863 H 1 UNL1 0.1515 52 H -0.1379 1.4071 -0.1487 H 1 UNL1 0.1609 53 H 2.8448 0.9558 -1.3843 H 1 UNL1 0.1646 54 H 6.3621 2.2340 -0.4171 H 1 UNL1 0.1747 55 H -4.9261 2.3822 -0.4197 H 1 UNL1 0.1591 56 H 3.4595 4.7149 -1.0205 H 1 UNL1 0.1485 57 H 2.6580 4.8099 0.5553 H 1 UNL1 0.1583 58 H 4.2227 4.0007 0.4151 H 1 UNL1 0.1725 59 H 0.8579 2.1187 -1.5763 H 1 UNL1 0.1552 60 H 0.6099 3.7143 -0.8450 H 1 UNL1 0.1568 61 H 1.6801 3.5274 -2.2441 H 1 UNL1 0.1544 62 H 4.5946 1.6897 -2.8364 H 1 UNL1 0.1486 63 H 4.7825 3.2268 -1.9825 H 1 UNL1 0.1430 64 H 7.0619 -1.6932 -1.0743 H 1 UNL1 0.1680 65 H 7.1320 -0.6521 0.3512 H 1 UNL1 0.1783 66 H 3.1447 -4.1148 0.1530 H 1 UNL1 0.1744 67 H -2.3566 2.3197 -0.3135 H 1 UNL1 0.1658 68 H -3.2369 2.7775 1.1470 H 1 UNL1 0.1378 69 H -1.2548 2.2817 2.5864 H 1 UNL1 0.1477 70 H -0.7806 3.3872 1.2956 H 1 UNL1 0.1475 71 H -1.6927 -2.6325 0.8005 H 1 UNL1 0.1315 72 H -2.6202 -1.8566 2.0975 H 1 UNL1 0.1625 73 H -4.1584 -3.1284 0.6303 H 1 UNL1 0.1525 74 H -3.5812 -2.3022 -0.8146 H 1 UNL1 0.1619 75 H -7.1843 -0.3145 0.8771 H 1 UNL1 0.1312 76 H -7.2600 1.7163 -0.5263 H 1 UNL1 0.1498 77 H -9.3968 0.6034 -1.2859 H 1 UNL1 0.1689 78 H -10.2351 -0.9452 -1.1554 H 1 UNL1 0.1586 79 H -9.6090 -0.1690 0.3013 H 1 UNL1 0.1487 80 H -6.9949 -2.6326 -1.8845 H 1 UNL1 0.1614 81 H -8.7481 -2.5898 -2.2746 H 1 UNL1 0.1473 82 H 0.2189 -0.0048 3.4219 H 1 UNL1 0.1519 83 H -1.5137 0.3000 3.3157 H 1 UNL1 0.1754 84 H -0.9004 -1.3446 3.1682 H 1 UNL1 0.1469 85 H 7.0628 1.2640 -3.2422 H 1 UNL1 0.1479 86 H 7.6445 -0.4150 -3.0159 H 1 UNL1 0.1484 87 H -0.6545 -1.0660 -1.1320 H 1 UNL1 0.1573 88 H -2.3732 -0.9120 -1.4940 H 1 UNL1 0.1676 89 H -1.4012 0.5293 -1.3136 H 1 UNL1 0.1548 @BOND 1 85 45 1 2 86 45 1 3 62 26 1 4 45 36 2 5 24 34 1 6 81 44 1 7 61 17 1 8 34 11 1 9 63 26 1 10 80 44 1 11 26 1 1 12 26 3 1 13 44 35 2 14 59 17 1 15 88 20 1 16 36 3 1 17 36 27 1 18 53 1 1 19 89 20 1 20 17 60 1 21 17 43 1 22 77 18 1 23 42 13 1 24 42 12 1 25 78 18 1 26 87 20 1 27 64 27 1 28 56 16 1 29 35 18 1 30 35 10 1 31 1 43 1 32 1 2 1 33 20 8 1 34 3 54 1 35 3 2 1 36 11 76 1 37 11 13 1 38 11 10 1 39 74 31 1 40 18 79 1 41 27 37 1 42 27 65 1 43 13 55 1 44 13 12 1 45 39 25 1 46 43 16 1 47 43 40 1 48 41 10 1 49 41 9 1 50 67 28 1 51 10 75 1 52 52 5 1 53 37 25 ar 54 37 47 ar 55 16 58 1 56 16 57 1 57 25 15 ar 58 2 47 1 59 2 32 1 60 12 9 1 61 12 7 1 62 66 15 1 63 15 46 ar 64 47 49 ar 65 31 9 1 66 31 73 1 67 31 30 1 68 9 50 1 69 46 49 ar 70 46 14 ar 71 8 7 1 72 8 30 1 73 8 6 1 74 49 48 ar 75 22 14 1 76 28 7 1 77 28 68 1 78 28 29 1 79 14 38 ar 80 71 30 1 81 7 33 1 82 40 4 1 83 5 4 1 84 5 6 1 85 5 29 1 86 48 38 ar 87 48 4 1 88 30 72 1 89 38 6 1 90 32 21 1 91 70 29 1 92 4 51 1 93 6 19 1 94 29 69 1 95 33 23 1 96 19 84 1 97 19 83 1 98 19 82 1