57368122 -OEChem-05042421023D 48 48 0 1 0 0 0 0 0999 V2000 -6.5318 -1.7146 -0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.5746 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.0461 -0.6026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0944 -2.1244 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -1.8896 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 0.2547 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -1.8320 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -2.3435 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -0.5847 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.8319 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3173 1.5332 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 1.7680 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 2.6586 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 2.5601 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 3.5475 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 1.5246 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 0.7292 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -0.2344 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 -1.0310 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3475 -2.0328 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.2191 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -1.6489 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -3.1986 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 -2.6975 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -1.9463 2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 -1.3912 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -1.4180 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 -2.9068 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -2.0148 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -3.4207 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -2.1993 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -0.3372 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 0.6719 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.5514 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 1.6484 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 2.4005 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 1.8926 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 2.4006 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 3.5308 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 4.2108 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 3.6382 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 1.4439 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 0.7847 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.3027 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -0.9709 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -2.0388 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 -3.0340 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1925 -2.3916 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 3 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 3 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 3 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 57368122 > 1 > 1 95 65 52 94 104 72 69 34 25 99 102 35 88 57 4 114 82 31 41 48 23 47 93 15 77 79 8 2 61 112 54 50 37 78 29 80 111 44 105 55 81 83 97 85 32 30 86 6 11 13 75 66 62 60 33 18 49 100 76 64 109 92 106 56 110 108 21 58 43 67 70 39 68 42 87 73 89 24 115 74 107 20 16 90 3 40 10 71 91 27 17 113 28 63 5 84 98 36 53 46 103 38 26 96 22 7 59 45 14 12 19 9 101 51 > 26 1 -0.68 10 -0.29 11 0.14 12 -0.15 13 -0.14 14 0.28 15 -0.3 16 -0.29 17 -0.15 18 -0.15 19 -0.29 20 0.42 3 0.28 32 0.15 33 0.15 37 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.4 5 0.14 6 -0.28 9 -0.29 > 6.8 > 6 1 1 acceptor 1 1 donor 1 15 hydrophobe 3 2 7 8 hydrophobe 4 12 13 14 16 hydrophobe 6 2 3 4 5 6 9 rings > 20 > 0 > 1 > 0 > 3 > 0 > 1 > 1 > 036B5E3A00000001 > 30.2348 > 30.575 > 10447042 23 18336538399986915183 11118852 30 18201725075776216990 11552529 35 18057331578167438089 12553582 1 18043836237078034801 12596599 1 18126859196044513235 12633257 1 17909839734084874792 13004483 165 18336254661842066265 13083527 12 18260822709447178648 13931106 250 17900535679908144005 14178342 30 17982172210609615472 14223421 5 18268149769045680204 14429115 67 18413110541755901051 15342816 4 18335708229852661533 17492 54 18044110161555441420 19141452 34 18267593394993501729 20261772 1 18131629006261237526 20567600 70 18263643042793031291 20621476 51 17974561408064811371 20626108 58 18335976545545586241 21315759 227 17897176916919964283 21401589 2 17128701848062504208 23559900 14 17985271759668577956 2637199 183 9007060166931703937 339767 52 18343857827893027983 3797600 57 17989489606721877840 439807 62 17969221330162696803 46194498 28 17241321529586287773 463206 1 18126564759479267803 9709674 26 18051124792121161092 9882013 296 18340769252190527096 > 405.72 10.24 3.77 1.34 13.09 1.82 -0.05 -8.04 -0.92 1.23 0.82 -0.63 -0.16 -0.53 > 803.065 > 240.3 > 2 5 10 $$$$