208851 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 8 8 7 7 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 3 3 3 4 4 4 5 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 8 17 7 8 10 17 33 34 6 8 9 21 7 11 12 13 14 17 22 23 15 24 16 25 18 26 19 27 16 28 29 20 30 20 31 32 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 6 8 9 21 3 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 0.0254 -1.8899 -1.4478 -4.1518 0.7815 -0.0437 -1.3458 -0.2269 1.9616 -2.6667 0.3183 -2.3199 3.2116 1.8202 -0.6525 -1.9604 -2.8292 4.3168 2.9255 4.1738 1.0605 -3.5193 -2.6019 1.324 -3.3325 3.3364 0.8629 -0.3957 -2.6998 5.2887 2.8136 5.0341 -4.4085 -4.9141 1.872 2.1355 0.3736 2.0176 -0.3496 -1.3886 -0.9176 0.7998 0.1092 1.147 -2.6522 -1.6806 -0.4754 1.1246 -3.4359 -2.9535 1.7978 -0.0461 1.5539 0.9685 -0.7075 0.5095 1.947 -3.0325 -1.3217 -1.2674 1.5909 -4.4309 -3.5804 -0.5022 2.3402 1.3018 2.4611 1.7488 1.8821 -1.2882 0.807 -0.8929 1.1552 0.4452 0.2719 1.3515 0.3708 0.7815 0.0105 -0.3479 0.5813 -0.5767 -0.6179 -0.7962 -0.5728 -0.1533 -1.3114 -1.0996 2.1539 1.0361 1.5272 0.151 -0.4916 1.3151 -0.7883 -0.9715 -1.2876 0.0111 -2.0522 -1.6726 -1.7686 -0.279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00032FD300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.8156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.532 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17825969283444686284 11578080 2 18199463457926308368 12173636 292 18410288142240623045 12403814 3 18262252121833756233 12592029 89 18188497847819930083 12714826 92 18198636616465165658 13149001 5 17916573358057771841 133893 2 17764324841942311475 13583140 156 17459761302269906651 13836976 161 18192981643880742637 14181834 199 17905324022670964503 14251751 93 18333733515548554375 15210252 30 17610596980582540031 16752209 62 18341039817560298899 16945 1 18124032587867583418 17134986 127 18263926548793023895 18785283 64 17617679665090141873 19868273 293 18409169913414272680 20645476 183 18335419058279050586 20871999 31 18200879585714995510 21285901 2 17986407787045573519 21524375 3 18261112933023916425 22889148 1 18058713823350148135 22907989 373 18269276931435258773 23114952 82 17760084021589084325 23419403 2 17058632191509159098 23557571 272 17834373984697284064 23559900 14 18060702789252204122 23566358 2 18201727210570525399 23598291 2 17968082119555442106 238 59 17392440374338911701 26353 1 17619615226250716079 2748010 2 18271250404557679099 298252 57 18261392208929970472 3060560 45 18191862319114935238 352729 6 18200035023383541674 458136 41 18126292948083566643 559249 180 18408603631220922554 7164475 11 18265610056078332134 7832392 63 18186519917070874556 81228 2 18051126200954635571 90525 40 18408045108418323714 9862522 239 17824241749051324740 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.89 6.23 3.34 1.34 4.4 2.03 -0.17 -2.95 2.31 -3.3 1.04 0.09 -0.63 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 858.687 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 9 10 8 7 6 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.37 34 0.37 4 -0.8 5 0.35 6 -0.14 7 0.12 8 0.57 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 5 6 7 8 rings 6 6 7 11 12 15 16 rings 6 9 13 14 18 19 20 rings 20 1 0 1 0 0 0 0 1 4