69739072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 29 29 30 30 31 31 33 33 34 34 35 35 35 36 37 37 37 38 38 38 9 68 27 31 29 32 31 35 32 33 77 34 38 36 81 10 12 19 11 18 39 13 15 40 16 17 24 14 22 25 20 23 41 16 42 43 44 45 21 28 46 20 47 48 21 49 50 51 52 53 54 26 55 56 27 57 58 59 60 61 62 63 64 27 65 66 67 29 30 69 70 32 71 33 72 34 73 36 74 36 37 75 76 78 79 80 82 83 84 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 10 12 19 3 1 10 9 11 18 39 1 1 11 10 13 15 40 1 1 12 9 17 16 24 2 1 13 11 22 14 25 2 1 14 13 23 20 41 2 1 17 12 28 21 46 2 1 27 2 26 23 67 2 1 31 2 33 4 72 2 1 33 6 34 31 73 2 1 34 7 33 36 74 1 1 35 4 37 36 75 2 1 36 8 35 34 76 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 4.1111 -3.7545 8.5267 -5.4828 8.7064 -4.7567 -7.4635 -7.9379 3.2656 1.8782 0.9379 3.9651 -0.4636 -1.1148 1.6627 2.9811 5.0831 1.1874 3.2409 -0.1775 4.4562 -1.4498 -1.599 4.531 -0.3166 -1.9006 -2.5276 6.3852 7.5004 6.7071 -4.6799 8.0763 -5.5751 -6.4996 -6.2947 -7.2531 -7.0421 -6.9129 2.081 0.7488 -2.0059 1.0402 1.8491 2.7494 3.4559 5.3117 1.8098 1.0762 2.3343 3.3003 -0.6441 -0.0381 5.1406 4.1027 -1.0241 -2.3463 -2.1037 -0.7458 5.2402 3.7387 5.0403 0.4057 -1.2746 -0.0025 -2.6366 -1.0539 -2.7202 3.819 7.8727 7.2578 6.1339 -4.1422 -6.1904 -5.9295 -5.6447 -8.0128 -4.1986 -7.6833 -6.3336 -7.6605 -7.2717 -6.3965 -6.2589 -7.7467 -1.4558 0.3472 -0.0067 1.2004 -1.7379 -2.2217 -1.7781 0.9663 -0.3014 -0.7725 0.4035 0.7306 -0.0914 -1.0495 1.3574 1.8663 1.3241 -1.7309 0.4065 -2.2036 1.3441 1.0852 -0.3084 0.1029 -0.8359 1.8181 0.8614 0.5759 0.9318 -0.4509 0.0657 -0.83 -1.1108 -0.7407 1.6563 0.5542 2.8942 -2.8661 -1.367 0.9837 -1.5038 2.2328 0.8695 2.4949 2.5365 2.358 -2.6181 -1.2514 1.0029 -0.3022 -2.8218 -2.8666 1.0961 2.36 1.808 0.6933 -1.0327 0.0743 -0.7071 -0.3312 0.8575 -1.6547 -1.2691 -0.1567 2.579 2.3443 1.4365 -1.9772 1.9438 0.8169 -0.9413 -0.2221 -1.4108 -0.606 1.9741 0.355 -2.4298 2.6515 3.6552 3.3287 1.176 -3.5591 -2.5477 -3.4208 -0.3385 -0.2576 0.3298 -1.6352 -1.1756 -0.571 0.4272 1.104 -0.2198 0.3042 0.7028 0.7074 1.2346 0.1853 1.6716 1.093 -0.2083 -0.6864 -1.5882 -0.1974 -1.6151 1.4987 -1.0843 1.9985 2.588 0.2366 -0.7719 -0.2316 0.6692 -1.0136 -1.3062 -0.6612 -0.9206 0.2384 -0.5468 -0.0764 -1.0355 1.1516 1.205 -0.2077 0.6422 1.8817 2.6331 0.224 1.8213 0.0835 -0.8496 -1.6649 -1.7314 -2.4217 -0.9744 0.6648 -2.4331 -1.8365 2.2027 1.9999 -1.7343 -1.6548 1.8032 2.6162 2.608 2.5493 2.8999 3.3876 0.5237 -0.2174 -1.6876 -1.1043 0.4842 1.7278 -1.7806 -2.218 -1.7785 1.1679 0.2787 -0.8421 -1.3395 -1.89 -1.3805 -0.2445 1.7806 0.4836 1.9694 1.5935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428224000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.97 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 10881410824551510212 11135926 11 17346602954643131975 11408170 108 16558196987428467174 11828532 37 18338242681986420388 12082328 90 18334574659672409111 12166972 35 18412263961111337444 12664476 115 18131069347212633401 13811026 1 17989490701969985382 13914758 101 18260547818860567430 14251764 18 15068621586955976372 14294032 229 17168134620815514357 14394314 77 11023834976259723759 14856354 85 18113899408040676247 150020 25 18413105048192107781 15064986 266 17988374714842569176 15142383 8 10087649195573024850 15183329 4 15267341821371486317 15461852 350 18113343015779356726 1577012 14 17313094233478688441 15840311 113 12324254867191914158 18335252 98 18410295826264591619 18608769 82 18341894121062527983 19377110 9 16950276300794027401 19611394 137 17968950828404518371 19841028 212 18338235948000901226 21781051 124 18410014372704767050 21792938 703 16515694381381676267 21792961 116 17988644055934995751 22224240 67 8286199453289088176 23559900 14 17917136321286270872 23569917 315 18410583881485244790 2838139 119 17167579401397213188 3178227 256 17846222189049670126 335507 130 17894636959381455565 3633792 109 18271807870385989262 4098825 35 18334294262352596990 4258327 124 14851903460239519806 4325135 7 17821726152752059159 45266715 3 18271535183182191238 484989 97 18340211885367731434 5219985 9 14979954770268858442 58083652 198 15626214737054482731 59755656 520 16877938369186411714 6009941 240 10952054459600108863 6081469 158 18272651209021730900 6691757 9 15213309620896379057 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 735.07 25.22 2.28 1.68 0.29 0.32 -0.52 0.93 4.71 -3.68 0.11 0.44 -0.13 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1575.947 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 34 36 13 39 29 23 28 42 10 9 21 22 41 33 26 30 38 19 40 37 4 35 18 31 12 27 20 15 24 8 16 17 14 6 7 3 2 25 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 17 0.14 2 -0.56 27 0.28 28 -0.28 29 0.42 3 -0.43 30 -0.14 31 0.56 32 0.71 33 0.28 34 0.28 35 0.28 36 0.28 38 0.28 4 -0.56 5 -0.57 6 -0.68 68 0.4 7 -0.56 71 0.15 77 0.4 8 -0.68 81 0.4 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 5 3 28 29 30 32 rings 5 9 12 17 19 21 rings 6 10 11 13 14 18 20 rings 6 13 14 22 23 26 27 rings 6 4 31 33 34 35 36 rings 6 9 10 11 12 15 16 rings 38 13 12 1 0 0 0 0 1 1