2032746 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 8 7 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 1 2 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 12 12 13 14 14 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 4 10 13 14 15 8 9 8 15 9 34 9 12 15 11 11 19 25 13 26 17 16 18 20 21 18 27 28 29 30 31 22 32 23 33 24 35 24 36 37 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 9 15 12 13 26 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 -3.3083 1.769 -2.6546 -2.9344 -3.9408 -0.6947 -1.5467 -3.9841 -1.6722 -4.6528 -5.1537 -0.3866 0.8492 2.7894 -2.7522 3.9007 1.2323 2.5076 -5.3774 5.0058 3.8865 6.0857 4.9664 6.066 -6.1329 -0.3239 0.6832 3.1312 -4.8858 -5.3883 -6.4148 5.0519 3.0484 -1.0227 6.942 4.9516 6.9067 1.9212 -0.8136 -3.0979 0.6378 -1.2194 0.8124 -1.2536 -0.005 0.1689 1.9694 0.8692 -1.9123 -1.4366 -0.5058 -1.9435 0.1756 -1.545 -0.9347 3.2409 0.5401 0.4806 1.2031 1.1435 1.5048 0.6631 -2.9324 -1.9989 -0.8287 4.0691 3.4629 3.1914 0.3197 0.2164 1.7504 1.4846 1.3789 2.0209 0.522 -0.208 -1.1858 0.1513 -0.8752 0.9239 -0.1345 -0.4251 0.3695 0.1156 -0.4616 -0.021 0.5488 0.6352 -0.7765 0.0341 1.8482 1.9114 0.3712 0.8096 -1.3307 0.2264 -1.9138 -1.1351 -0.8494 -0.3946 2.6612 2.7879 -0.1485 1.4428 0.0249 1.8731 -1.971 1.1793 0.8323 -2.974 -1.5892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001F046A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17765144356748766815 10498660 4 18202563964693815072 10554248 39 18050267203769920757 10670039 82 18411980256460804052 11049842 53 18056465171721948298 12236239 1 18260259763777947906 12390115 104 17988650649596064241 12616971 3 17895184494386164738 12633257 1 14490768887307500484 12895836 83 18342176648559563713 12895837 130 18336556031028586740 13075007 39 13407082526422116134 13540713 5 18265031596908782515 13631057 29 17678457687267029515 14251764 38 18122062280685796504 14341114 328 18040432191933044104 14739800 52 18267563854266040512 14790565 3 18127695916252430209 14840074 17 17822298971928904245 14848178 5 10447922837113623876 15163728 17 18341623572488133719 15183329 4 16988852644051633714 15342168 16 17603873303501062302 15575132 122 18263082128749372133 15806764 133 17346312768976658587 17134984 74 14189276150399273908 1768 23 17896058631752851540 1813 80 12391245941206795848 18222031 100 12031789145894148898 19427546 20 18409723002793007639 19784866 240 11887954354188467889 20511986 3 18187631505724765148 21315764 119 18201450125529718206 21756936 100 18114751528887415250 22122407 14 16588292891546757629 22393880 68 18201150052833237344 22620623 9 17488729194856357887 22950370 63 11239729582432365584 23559900 14 17915453887627670606 25147074 1 18261374651225438370 255183 451 17194588024936439927 270888 7 18334859376875070501 2838139 119 18408886274154223144 3004659 81 18270117903860985378 312425 54 12180109956844955268 3472631 163 18411139125543851924 34797466 226 17489587917431820496 38570 142 18041858220213258158 4340502 62 16660373541069558297 445580 204 18335424595262190820 46194498 28 17059206137016740080 474 4 17748825233058445098 5104073 3 17313106332343358090 543368 44 18334857242555750013 59682541 52 16701741514923730596 59755656 520 17458346355797081154 6034566 193 17313964037528692094 633830 44 17967536766151811986 76465 3 10159690292114048171 7808743 9 18412260619082994497 7970288 3 11240005525328591612 960060 61 14908179750993756912 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 461.36 14.4 2.71 1.44 6.42 0.24 0.03 11.93 -2.97 -3.66 -0.17 1.4 -0.29 -2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1031.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 6 1 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.06 10 -0.06 11 -0.14 12 -0.11 13 0.09 14 0.09 15 0.77 16 0.05 17 -0.15 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.12 5 -0.66 6 -0.85 7 0.03 8 0.49 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 4 6 9 cation 5 1 4 8 10 11 rings 5 2 13 14 17 18 rings 6 16 20 21 22 23 24 rings 6 4 5 7 8 9 15 rings 24 0 0 0 1 1 0 0 1 1