3538 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 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 10 16 11 16 4 12 14 22 36 37 7 8 9 12 13 14 23 24 10 25 11 13 15 26 17 18 19 27 28 29 30 31 20 32 21 33 22 34 22 35 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -3.8824 -2.1112 0.6824 -0.465 5.6225 -1.6429 -0.6031 -1.5309 -2.7855 -2.851 -1.8402 0.6334 -0.6985 -1.4487 1.9452 -3.4052 -2.6408 2.0331 3.061 3.2579 4.2858 4.3843 -0.6438 -2.4013 -3.6016 0.0826 -4.1267 -3.3425 -3.4979 -2.4316 -2.8791 1.187 3.0058 3.3238 5.1557 5.6949 6.4398 2.2044 3.0242 -2.3017 -3.0383 1.6147 -0.6947 -0.2022 -2.0852 0.085 1.3214 1.789 -1.0183 1.053 -3.0208 -0.3269 3.2817 -3.9013 0.7658 -0.7843 1.4121 -0.1379 0.9603 -2.1864 -2.34 -0.2731 1.4422 3.4468 4.1922 -3.2753 -4.5876 -4.4824 1.1246 -1.6315 2.2624 -0.4979 2.4098 1.2861 -0.4083 1.0048 0.4839 0.7704 -0.4082 -0.6973 0.1262 -1.2569 -0.9185 -0.3078 0.5006 0.2701 0.7403 -0.0753 0.0907 0.4233 0.2009 -0.7621 0.7798 -0.9288 0.6132 -0.241 -1.8911 -1.8709 -1.537 1.3841 1.2316 -0.1837 0.4633 1.026 -0.694 -1.3404 1.4578 -1.6029 1.1565 -1.0289 0.0886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.1703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.37 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18192987133128619077 10411042 1 17834676371886395007 1100329 8 18266462195143975041 11582403 64 15505990712679569519 11640471 11 18333735697745674068 12107183 9 18191012410403350522 12173636 292 18411694391805698030 12553582 1 17908414006864730702 12788726 201 18119544372670713815 13140716 1 18196371652824378147 13583140 156 17094957736524666929 138480 1 17113819583700521131 14142880 1 18186799209861132301 14178342 30 18335967749679534274 14739800 52 18125980876219594472 14767858 380 18269534123410975413 14787075 74 18413100668005863431 14790565 3 18413112732490539209 14955137 171 16904153745675504995 16087824 20 18339080497737779071 16945 1 18272645770643626615 17138139 8 17912043327934372167 1741750 31 18341048532058933228 17492 89 18337389448311291354 19591789 44 17401767420161807526 20157964 124 17831574281013895317 20510252 161 18265897041350377490 20645476 183 18411976932219303525 20739085 24 17472130679275896850 20775438 99 16037418096850582646 21524375 3 18198619934790919821 2255824 54 17762902069812011235 23227448 37 18411703231022986140 23352939 185 17766853001548081083 23366157 5 17546169606531130567 23419403 2 17201072857962562371 23557571 272 18271249447032543068 23558518 356 18260554450232680514 23559900 14 18201433659026037986 23598288 3 18341604958221477910 25147074 1 17968371334553538082 283562 15 18190458457699986946 3091708 16 9198875467876361819 352729 6 18410849954191689039 394222 165 18120088373513112947 4340502 62 17677625159722926217 474 4 18191023400269813425 5048184 11 18409168779632947496 5104073 3 18187354472656563472 53917941 68 18337377314495378308 5486654 2 18411699894476377557 633830 44 17984703312020030549 68521 5 18194686088261102731 6992083 37 18040715879002678332 7164475 11 18337674247344223726 7364860 26 17622160166156391387 7808743 9 18410576201961828648 9709674 26 18272374178798315990 9981440 41 18412536631167740914 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 7.85 4.18 0.99 10.18 1.61 0.09 -4.98 0.76 -5.77 -0.78 -0.03 -0.01 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 953.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.08 11 0.08 12 0.28 13 -0.15 14 0.33 15 0.09 16 0.56 17 0.06 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.1 25 0.15 26 0.15 3 -0.45 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.45 5 -0.9 6 -0.14 7 0.09 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 2 10 11 16 rings 6 15 18 19 20 21 22 rings 6 6 7 9 10 11 13 rings 7 3 4 6 7 8 12 14 rings 22 0 0 0 0 0 0 0 1 2