21377539 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 12 12 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 20 10 11 13 7 10 11 11 13 27 8 12 15 16 10 13 14 18 25 17 26 19 28 29 30 31 20 21 19 32 33 22 23 34 24 35 24 36 37 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 9 10 13 14 26 17 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 3.0163 -0.9085 -2.2222 2.2231 -1.6631 -0.0381 -3.052 -3.5157 0.7209 -0.683 -1.3855 -3.9289 1.0691 1.7207 -4.856 -2.5994 3.1559 -5.2692 -5.7328 3.8557 3.8175 5.2173 5.179 5.8789 -3.5822 1.5184 0.1582 -5.2308 -2.1371 -1.826 -3.1593 -5.9515 -6.7762 3.2886 5.7804 5.6943 6.9389 -1.7436 -1.3905 2.3792 1.6883 0.4551 2.0339 0.0657 -1.1375 0.0202 -0.4015 1.6735 0.9119 1.3073 -0.7943 -1.4948 -2.0631 -0.5204 0.5547 -0.6487 -0.8735 0.1169 -0.5889 0.4015 0.0487 1.8488 -1.7527 2.9196 -2.4303 -2.7801 -1.531 -2.6393 1.2124 -0.9272 0.3992 -0.8556 0.8979 0.2706 2.1275 -1.2466 1.251 0.5135 0.0039 0.7375 -0.1379 0.3941 -0.2903 -0.5492 0.6796 -0.8169 0.3437 -0.6595 0.2469 1.1266 -0.4922 -0.9639 -0.4321 0.6616 -1.5419 0.7658 -1.4376 -0.2837 -1.2453 -1.1328 1.1964 0.6537 0.4427 1.6891 1.8733 -1.4944 -0.5478 -2.4492 1.6566 -2.2547 -0.2027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0146320300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.3712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130774699613203536 10366900 7 18131069324714573106 10595046 47 17603304860052218182 10906281 52 18199484202965896385 11315181 36 18335426772419875332 11796584 16 18040997336694511755 11963148 33 18273208716366515478 12011746 2 18273496766799797167 12107183 9 17101696454212615624 12236239 1 18259703381114183414 12403259 415 16486967367371547504 12516196 113 17846498149103541937 12553582 1 18130499799171346919 12596602 18 18333731334269709402 12788726 201 18340485565131495185 13140716 1 17915453007174705390 13533116 47 18262228920225842098 13583140 156 17458921399776780497 13631057 29 17896612866895888706 13760787 19 17967533484353458630 13862211 1 18131064944058810863 14251764 18 18334577945691674867 14849402 71 13757773968036884050 15183329 4 17385437705008742519 16752209 62 18201719509519479216 17138139 8 18042960063629098474 17349148 13 18343298158988516301 18222031 100 17775281668502016933 19489759 90 18334575728939761751 200 152 18187083957471046771 20028762 73 17417525942849414455 20511986 3 17822276999023715394 21033648 144 13326268382967547290 21033648 29 16702008734735050842 21236236 1 17988369165533858377 21267235 1 18201727266193414740 23402539 116 18059850667039096767 23536379 177 17167859755534820815 23559900 14 18334852870199830433 23569914 152 16119658766378656181 23569914 2 16665942704576943197 23569943 247 16485591818217595734 300161 21 17675921006086882838 3004659 81 17895188866721219282 314173 85 17775007886044004401 335352 9 18342455950973737397 339767 52 18409441479970185290 3411729 13 18057309803448411624 4340502 62 17385727988905575954 439807 62 17822294639019305811 4921388 177 15719684250580608715 5104073 3 18272654571052897849 5283173 99 18261386715962697957 7226269 152 18411418367970979273 7495541 125 18261673761332117284 8863177 126 18119537789219481595 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 472.28 13 1.97 1.41 0.37 0.35 -0.17 1.79 2.9 -0.69 -1 0.83 -0.09 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1023.124 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 8 3 7 2 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.62 11 0.69 12 -0.15 13 0.62 14 -0.18 15 -0.15 16 0.14 17 0.03 18 -0.15 19 -0.15 2 -0.57 20 0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.37 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 17 20 21 22 23 24 rings 6 5 6 9 10 11 13 rings 6 7 8 12 15 18 19 rings 24 0 0 0 1 1 0 0 1 3