192197 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 41 20 42 4 5 7 21 6 8 22 9 23 24 10 25 26 11 13 12 14 27 28 29 30 31 32 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 3 4 5 7 21 1 1 4 3 8 6 22 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 5.9395 -5.953 0.4219 -0.4349 0.0815 -0.0662 1.9171 -1.9302 0.8693 -0.7796 2.6591 -2.702 2.4655 -2.4486 4.0232 -4.0662 3.8297 -3.8128 4.6086 -4.6217 0.1805 -0.2152 -0.9814 0.2451 1.0075 -0.27 0.749 0.5051 1.9363 -0.4066 -0.6007 -1.8592 2.2138 -2.2799 1.8755 -1.8357 4.6188 -4.6855 4.2801 -4.24 6.3211 -6.3574 0.5056 -0.4724 -0.6284 0.5992 -1.934 1.9189 -0.3213 0.3087 -3.1499 3.147 -0.3237 0.2951 -0.0539 0.0715 -0.0432 0.0303 0.2264 -0.1934 0.2317 -0.2142 -0.8115 0.7558 -2.1696 -1.808 2.1135 1.8451 -3.2935 -4.0518 -3.0589 4.0518 3.248 3.1008 -0.5361 0.4838 -0.0567 0.0867 -0.042 0.0171 0.4392 -0.3823 0.4661 -0.447 -0.101 0.2149 0.2171 -0.2691 -0.5459 0.4555 0.1307 -0.1378 -0.0657 -0.1037 1.2899 -1.2772 -1.1031 1.115 1.2112 -1.1574 -1.182 1.2349 -0.0248 0.0986 1.2734 -1.3347 -0.4212 -1.6229 0.3602 1.5304 1.0128 -0.5686 -0.2887 0.3872 -1.1788 0.0666 2.2567 -2.2594 -2.0137 2.0102 2.1201 -2.0503 -2.1477 2.216 0.7928 -0.6694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002EEC500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18187080641761887338 10366900 7 18412544310046455161 10906281 52 18189353315691507849 11370993 70 16008745814193437987 12236239 1 17821726135493048968 12553582 1 18341040874638633871 128620 24 18411419492445016508 12969540 114 18336814385974192788 13140716 1 18268707397175601027 13224815 77 18339361855431015563 13533116 47 18040709235105087554 13583140 156 17167864200857620576 13911987 19 18335700576205285397 14787075 74 17895477028386815107 14790565 3 18341058479219937625 15209289 33 17846499244272723307 15848702 151 16917073247872542204 16945 1 18411418392901713934 17349148 13 18040999496893717146 1813 80 18201728357268744741 18186145 218 17346308289615652258 19784866 170 18340211782552130425 200 152 17822007605536709800 20028762 73 17914618495604879103 204376 136 18410292531829405790 20600515 1 18199486487524865012 22224240 67 18412544344844458851 23402539 116 18272365391178813414 23419403 2 17317077901772428489 23557571 272 17095521756257131245 23558518 356 17828768343743401673 23559900 14 17169252763837444738 23569914 2 14760650419925270491 26918003 58 17095243635338784952 3286 77 15068623824876641374 34934 24 18270402660113465633 351380 180 15574432128542063756 4214541 1 16008743598232879901 465052 167 17894919550295653259 469060 322 18338811030498046769 474 4 17488731415074563392 474229 33 18409167722849453114 5486654 2 18410298033808800774 57003041 33 18410290298335232964 59755656 215 18337115570915267918 59755656 520 18130787871260483598 633830 44 17847058899980836816 7495541 125 17676776482426744753 81228 2 18045792178281077209 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.85 10.42 2.1 1.24 0.2 0.01 0.03 -0.05 0.28 -0.07 -0.1 0.01 0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 841.362 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 225.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.53 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 3 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.45 42 0.45 7 -0.14 8 -0.14 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 7 1 1 donor 1 10 hydrophobe 1 2 donor 1 9 hydrophobe 4 3 4 5 6 hydrophobe 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings 20 2 2 0 0 0 0 0 1 3