651192 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 16 8 8 7 7 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 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 16 17 18 2 3 4 6 7 21 17 18 9 10 8 19 20 14 15 12 22 13 23 12 13 16 24 25 17 26 18 27 28 29 30 31 32 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 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 -0.7184 -0.4845 -1.0442 0.6378 5.3112 -1.9863 1.096 2.5756 -2.7547 -2.231 -4.0123 -3.7677 -3.244 3.0375 3.4601 -5.0957 4.4084 4.8122 0.8725 0.5522 0.8284 -2.5776 -1.6437 -4.3597 -3.4259 2.3642 3.1221 -4.8514 -5.2392 -6.0379 4.8298 5.5534 1.8544 2.3866 2.7703 0.9223 -0.8248 0.6572 -0.1789 -0.405 0.374 -0.0159 -1.2557 -0.5826 -0.9724 -1.2895 0.2729 -2.2783 -1.4636 0.0291 0.0291 -1.0922 0.8172 0.8806 0.1866 -0.7944 -1.4894 -1.8307 0.9719 -3.0615 -2.7717 -1.8067 -2.1435 0.5315 0.1129 -1.2235 1.198 0.5746 0.1495 0.0271 -0.2845 -0.1318 1.1562 -1.1699 -0.1082 1.0885 -1.2376 0.827 -0.9522 -0.1811 0.9271 -0.7721 -1.3369 -0.0161 1.5792 2.1007 -2.061 1.975 -2.176 1.4822 -1.709 -0.9068 0.7862 -0.4774 1.6603 -1.3849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009EFB800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.7052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 17603302643918139965 11046707 91 18342457040987912977 11089746 13 10665234787100637198 11370993 144 15482121478712426214 11552529 35 13757488102711442692 11578080 2 18338783594226328069 12553582 1 18201712981206333735 12633257 1 15625942101094267979 128620 24 18113901554906781982 12892183 10 15841566149522377831 12916754 54 18261394391353475276 13103583 49 18058466420829167891 13544653 18 18259706713460133461 13675066 3 15123792872898406490 13955234 65 17760656158868182209 14251752 14 17895465952420233759 14251764 30 17988937677406787310 14251764 38 13912618194285801374 14251764 75 11821200744652649175 14576447 43 18259985977103855430 15342816 4 18410864286444276046 15415430 10 18342739650020885419 17349148 13 17676770886247804242 17492 89 18264204712872974586 1813 80 18339655511056667861 18186145 218 14923948941994958428 18222031 100 17988353866775635919 19489759 90 13623530169183716366 19784866 240 18339082704865419343 200 152 17821730524517076350 20281475 54 18410292488784306704 20291156 8 18412544344585560501 20388580 30 18262520424056424037 20671657 53 18040157344170304765 20871999 31 17748817515123403749 22646028 1 18333731295541183154 22646028 28 18334012770227834514 22950370 63 18412831304119651939 23402539 116 18335138670071269586 23559900 14 16805610317126604620 23598288 3 18270116799294735420 27216 239 11671775001270690847 312423 11 18262812769974896028 314173 85 17918275354986637973 351380 3 18341050800013233879 4028521 119 12829203377985255111 474 4 9439137450269327301 5486654 36 18263939889805860707 59682541 52 14563348702024165019 602551 16 17561079228943621550 7970288 3 18341328980771666735 83771 10 18410576210261145029 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.58 11 2.2 1.24 5.99 1.06 -0.02 -7.91 -0.12 -1.48 0.28 -0.34 0.15 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.881 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 18 23 20 14 11 9 15 5 13 8 16 21 6 17 10 19 22 4 12 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.45 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 0.16 18 0.16 2 -0.65 21 0.42 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.65 31 0.15 32 0.15 4 -0.91 5 -0.62 6 -0.01 7 0.5 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 5 8 14 15 17 18 rings 6 6 9 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 1