56593315 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 16 9 9 9 8 8 8 7 7 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 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 18 18 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 30 24 31 31 31 31 20 30 12 17 10 17 32 12 16 35 11 13 12 15 18 33 17 20 22 19 34 21 23 19 36 37 25 24 38 28 39 26 40 27 29 41 27 42 43 29 44 45 46 47 48 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 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 -5.1798 -3.906 -5.6396 -3.8004 0.6115 -0.649 4.4478 2.3137 -0.1693 2.5751 1.5382 0.1468 3.8962 2.6405 1.8224 -1.4184 3.2317 4.1806 3.1436 1.3569 -2.5296 3.3883 -1.537 -3.7593 0.8208 -2.7667 -3.8779 2.8522 1.5685 -0.6894 -4.6123 1.3352 4.758 1.0246 0.5846 5.209 3.3651 -2.494 4.3882 -0.6788 -0.1676 -2.859 -4.8279 3.4337 1.1521 -1.1394 -0.644 -1.3363 0.6692 -1.2644 -0.4788 0.6815 -1.4315 2.42 -0.7202 0.248 1.4086 1.6186 2.5509 2.1347 2.0492 -2.1686 3.9138 0.858 -0.8074 3.4122 4.3443 -2.4236 1.0137 -3.1982 0.1599 0.4713 -3.7082 -0.3824 -0.2268 -4.4829 -4.738 -1.7842 -0.139 0.0023 1.3989 4.6517 1.2491 3.7492 5.4055 1.5542 -3.0199 0.0307 -3.9818 -0.9263 -0.657 -5.2845 -5.7387 -0.8753 -2.5147 -2.1115 -0.0154 1.2256 2.303 2.2006 1.0986 0.9115 0.2703 0.0839 -1.1509 0.1654 0.1299 0.0043 0.2869 0.0526 0.2159 -1.5291 0.1389 0.373 0.3375 0.5348 -0.7004 -0.5188 -2.731 -1.0735 0.4457 -3.104 -2.2751 -0.6078 -0.1255 1.5639 1.489 -0.035 0.3156 0.1876 -1.8163 0.466 0.4037 0.2341 -0.9057 -3.3855 0.7981 -4.0396 -2.5825 -1.0538 -0.1957 1.9773 2.3786 0.7428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 035F8BA300000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.2822 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10985338 15 17540846183067343908 11488393 25 18261106353429450882 12106331 60 17831001439851018338 12107183 9 17912927189138989073 12128747 34 18116715119738344469 12156800 1 15311886034793345811 12422481 6 17678177311305548017 12788726 201 16967155727739837857 13165053 68 18340771568201675747 13402501 40 18040158409264152219 13583140 156 18410013191926429117 13642711 20 18340784727005239230 13692114 37 17621006069820834294 138480 1 18195794190313581300 14040221 310 17189818944754048030 14659021 117 17110710182398525634 17138139 8 17051011562379856031 19319366 153 18129666429756456537 20101258 96 17837205974658529326 20587220 17 18342465837835719049 20764821 26 18265319780818912702 20775438 99 16752902800661673844 21133410 38 18127144180801730939 21796203 349 18338807702098637938 22440779 20 17390824092441551341 238 59 18046311314824095790 3737641 26 18197500610827433638 437795 51 18336561489963200948 4409770 3 17472400523923989004 50150288 127 17344363378470225651 5309563 4 18123751954662524446 653340 110 17115784973989812440 86090 222 17749688315469293731 9777508 108 17548411961554184824 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 592.42 9.52 6.03 2.05 9.41 2.47 -0.72 -1.56 2.03 -10.65 0.51 4.07 0.38 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1271.096 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 63 136 112 129 94 66 67 113 114 68 70 73 51 87 98 133 62 118 48 92 93 134 132 103 110 64 58 122 43 37 126 109 80 135 117 35 56 41 105 123 86 14 96 104 26 79 131 106 116 52 115 34 100 130 88 69 39 97 20 71 23 108 127 82 65 99 9 78 49 25 102 57 90 24 30 33 84 38 77 107 111 45 83 46 59 125 54 2 44 85 91 40 89 19 81 55 3 60 101 1 29 50 128 74 53 121 31 15 32 10 22 119 28 36 72 42 61 5 16 75 47 6 27 17 120 21 8 76 7 18 95 12 11 13 124 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.33 10 0.12 11 0.09 12 0.54 13 -0.15 14 0.09 15 -0.15 16 0.12 17 0.54 18 -0.15 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.28 31 1.25 32 0.37 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 11 13 15 18 19 rings 6 14 20 22 25 28 29 rings 6 16 21 23 24 26 27 rings 31 0 0 0 0 0 0 0 1 9