16759115 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 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 19 20 20 21 21 21 22 23 23 24 24 24 25 25 25 26 26 27 27 29 29 29 22 28 10 13 11 17 12 18 17 21 18 24 17 18 11 12 30 14 31 32 33 15 16 34 15 35 36 19 20 22 23 25 37 38 26 27 39 29 40 41 42 43 44 28 45 28 46 47 48 49 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 3 11 12 30 3 1 11 4 10 14 31 3 1 13 3 15 16 34 3 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 5.6722 8.3666 -0.0169 -1.7923 -3.6175 -2.623 -5.7885 -3.3195 -4.3142 -1.3779 -1.6923 -2.2666 0.9228 -0.6209 0.5726 2.2515 -2.6478 -4.5536 3.3389 4.6341 -3.4706 5.7731 4.7559 -6.8869 -3.3281 7.0339 6.0169 7.1559 -8.178 -1.5068 -2.6428 -2.0011 -2.1167 0.9341 -0.8306 1.3084 -4.5113 -3.1765 3.8777 -6.8971 -6.7771 -3.6014 -2.2885 -3.964 7.9207 6.1123 -9.0403 -8.1751 -8.2932 0.8578 -0.3349 1.1971 -1.1859 1.5111 -3.0625 1.751 -2.3655 2.0634 1.1774 -0.2024 1.5204 1.0906 -0.6249 -0.0162 0.8392 -2.221 1.8017 0.6326 0.3845 -4.2118 0.507 0.0189 2.0343 -5.0377 0.264 -0.2241 -0.1015 1.9372 1.9508 -0.1101 2.516 0.8102 2.0442 -1.4308 -0.3264 -3.889 -4.8099 -0.0811 1.3088 3.0449 -4.447 -5.3527 -5.9263 0.3593 -0.5087 2.1485 2.6444 0.9369 1.8976 -1.8013 0.3239 0.3499 0.0113 -0.4731 -0.3714 1.6107 -2.1154 0.7739 1.3762 -0.4152 1.4028 2.335 2.3605 0.8322 0.5981 -0.9443 0.3657 -0.1887 -0.3759 0.6072 -1.5292 -1.2444 -1.6365 0.0625 -2.074 -1.2781 -0.4601 1.5447 1.9178 -0.7923 -1.2378 1.9443 3.0312 3.0978 -0.2604 0.4939 -2.1627 -2.0656 -1.6532 -2.5171 -1.7754 -1.5959 0.682 -3.1176 -1.0986 0.3759 -0.0298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFB94B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.2342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17561076965585553433 11200772 48 18413668011563317471 11796584 16 18343578560545234738 11991303 11 18260826004072047935 12977781 61 16054030403485873847 13257819 37 18408601436370853783 13540713 4 17986097733076432657 13690498 29 18337678640594633518 13757389 114 18333730196256831629 14856354 85 17386864961792249739 15131766 46 14635741711680254134 15183329 4 18342455898405747968 1577012 14 16515407374355010920 19841028 212 16271648867533492732 21307412 95 18131639975649513342 21365058 27 18341892949549098279 21756936 100 17022626381260944009 22224240 67 12612761198422561705 22393880 68 18411979196057458802 22620623 9 18338227288813173323 23559900 14 18271802458574794248 23576562 1 18042128802989954637 24180151 40 10807673155577934005 244849 19 17201618164485633547 249057 3 18334859419909334757 25147074 1 17532348959617309155 3610482 184 17458354039303169182 4015057 19 17132108074264669928 44062 13 18411140276774213994 484985 159 17845670221327962971 6669772 16 18189052002261097483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.17 20.93 3.87 2.14 17.25 7.71 -0.29 -8.68 13.17 -11.28 1.89 1.08 0.16 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1121.945 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 62 71 60 101 69 11 35 130 22 58 133 121 39 4 57 94 47 114 98 90 80 29 37 67 110 129 12 126 95 59 97 100 28 24 117 131 54 9 136 61 68 72 132 82 102 33 63 70 31 96 134 41 17 32 116 105 5 123 103 55 8 2 38 87 51 21 52 107 115 56 36 81 74 119 6 124 120 135 53 89 77 91 127 20 79 66 42 25 44 45 19 30 7 106 64 111 73 85 84 13 46 49 78 27 50 99 76 122 10 128 16 43 109 34 137 88 118 14 75 3 65 83 86 92 15 93 125 26 104 48 108 23 113 18 40 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.28 11 0.42 12 0.28 13 0.62 14 -0.29 15 -0.29 16 -0.2 17 0.87 18 0.87 19 -0.07 2 -0.19 20 0.07 21 0.28 22 0.19 23 -0.15 24 0.28 26 -0.15 27 -0.15 28 0.19 3 -0.56 35 0.15 36 0.15 39 0.15 4 -0.43 45 0.15 46 0.15 5 -0.43 6 -0.43 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 6 20 22 23 26 27 28 rings 6 3 10 11 13 14 15 rings 29 3 0 3 0 0 0 0 1 1