6295 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 17 17 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 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 6 4 5 6 21 7 9 8 10 22 13 23 14 24 15 25 16 26 13 15 17 14 16 18 27 28 29 30 19 31 32 20 33 34 35 36 37 38 39 40 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.7254 -1.1444 0.013 -1.278 1.2167 0.1557 -1.9135 1.3903 -1.8501 2.0545 -3.6928 3.3566 -3.1208 2.4798 -3.0576 3.144 -4.9842 4.5208 -4.7819 5.7666 0.033 0.1039 -1.4965 0.7296 -1.3662 1.8979 -3.6036 2.6375 -3.4922 3.8209 -5.6045 -5.5592 4.2656 4.746 -4.2026 -5.7497 -4.2485 6.0746 6.5971 5.5878 -3.4562 -3.8027 -1.3551 -0.6195 -0.4007 -2.6149 -0.5368 0.2698 -0.0143 -0.2694 0.7565 1.2955 0.1514 1.1333 0.6737 0.5942 1.4914 2.2195 2.9676 1.5168 -1.7597 -2.3688 -0.9792 0.1459 -0.0686 -0.8109 0.2132 1.6701 1.1426 0.7106 1.0257 1.4032 3.0582 2.6687 3.4732 3.4715 3.0907 0.7003 2.2257 1.0949 -0.3048 -0.1805 0.3963 0.2675 0.2696 -0.5264 -0.9716 -0.9132 1.3865 1.3464 0.0272 0.0451 -1.0916 -1.0274 1.2663 1.232 -0.1011 -0.0769 -0.4331 -0.6103 1.4213 -1.5898 -1.8699 -1.7635 2.3581 2.2735 -2.0634 -1.9591 2.1451 2.0743 -0.8772 0.8293 -0.7367 0.8985 0.347 -0.5189 -1.3818 0.0515 -0.6855 -1.6051 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000189700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.1432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18131348609569458929 105312 117 18410296951598205996 11640471 11 18339066168481505467 12173636 292 18196083567502784246 12293681 160 17846218838832794193 12363563 72 9223232961650892697 12500047 106 18198907092647530126 12633257 1 15574720230606267781 12788726 201 17686348963338393094 12892183 10 14924211686619395081 13134695 92 17831298298577403231 13590594 115 17330846720693079409 13740256 8 9727630605141632324 13965767 371 18187633687726394076 14123255 52 18410856572619935861 15163728 17 18410582755554219949 15188451 53 13695882458514686505 15342168 16 18408881815772253453 16752209 62 18052805142547432318 167882 2 18339082584268997654 17980427 26 17897993656448772479 1813 80 17482839965464582726 18222031 100 11891336447866216353 18785283 64 18264205807683219331 19765921 60 18201990015677476987 20157964 124 18192703450765766781 20510252 161 17910675698114276962 21033648 29 18340763844732340872 21524375 3 18261110824137062123 21713013 43 13038902210044537241 2255824 54 18126002663802611599 22907989 373 17839745107668155902 23402539 116 18202283645422334228 23557571 272 18057050331076831150 23559900 14 18048878494783009147 283562 15 17904757027059297722 4028521 119 17989770007566543009 474 4 18338794507811053891 495365 180 18267861684193201483 59755656 520 18410009978652250470 6327066 14 18335417997438290805 6443956 14 17836364848036641702 7364860 26 18126562323578676787 7808743 9 18337670944256111560 81228 2 17692541421463538754 84936 182 18129377112105724649 9981440 41 18410009948756031491 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 415.33 9.66 3.65 1.22 1.25 3.59 -0.23 -11.44 1.09 -0.29 0.77 -0.02 -0.12 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 852.434 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 6 9 2 8 4 5 3 7 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.29 10 -0.15 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 0.14 2 -0.29 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 4 -0.14 5 -0.14 6 0.58 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 19 hydrophobe 1 20 hydrophobe 6 4 7 9 11 13 15 rings 6 5 8 10 12 14 16 rings 20 0 0 0 0 0 0 0 1 1