1224525 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 7 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 13 13 14 14 15 16 16 16 17 17 17 11 13 12 5 12 22 5 6 7 18 19 9 20 10 21 9 10 16 23 24 12 14 15 17 15 25 26 27 28 29 30 31 32 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 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 3.4188 0.8176 0.2125 -2.1084 -1.0516 -2.3808 -2.8247 -4.0858 -3.3695 -3.8135 2.3263 1.0872 4.4763 2.7118 3.9782 -5.1424 5.7481 -1.2747 -0.9824 -1.838 -2.6211 0.4405 -3.5748 -4.3658 2.1624 4.4933 -5.2313 -4.9076 -6.1089 6.3162 6.3794 5.5643 0.3123 -0.9813 -1.3698 -0.9251 -1.9755 -0.2756 -0.5922 1.0397 0.7069 0.39 -0.2761 -0.8999 0.8274 -0.1073 0.5425 2.0903 1.4936 -2.716 -2.5172 -0.5283 -1.0899 -1.2774 1.2034 0.6396 -0.4095 0.7871 2.6147 2.8456 1.6381 1.7622 0.8356 2.4146 -1.1594 -1.6947 0.4876 0.1099 0.1678 -1.0941 1.2595 0.0011 -1.1485 1.2051 -0.0094 -0.495 0.085 1.2745 1.3374 -0.0568 -0.27 0.9441 -0.7826 -2.0005 2.204 1.4711 -2.0931 2.1072 2.1557 2.2578 0.9008 -0.8145 -0.3001 0.627 -0.8766 -0.8334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012AF4D00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.5852 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17704067395693296465 11046707 91 8862946078114196751 11543360 7 15195561320815801667 11552529 35 16589159414057370610 12251169 10 16008754606313446919 12363563 72 9079113375512694995 12507560 40 17095797733359431574 12596602 18 17168144550432093984 12633257 1 14996295724870970561 12670546 177 14764628611860729928 12892183 10 16081360813376719601 13583140 156 15647322065740798359 13675066 3 16226037873601424534 14123255 352 18412263943208482928 14123260 362 18202004338992209673 1420 369 8502654822179896576 14251764 75 17626962876176831185 14252887 29 14851596670820265554 14341114 176 16515683312828576924 14341114 328 16371019515246714804 14576447 43 12535352290208515404 15188451 53 13551482496710588417 15209294 21 17821446876202673882 17834072 32 18409730685555972452 17870717 6 12175630568222369625 1813 80 11097856242156607018 18186145 218 16128658591300687978 18915474 69 11887667403302612488 19050596 39 16153714244809390934 193927 3 10737289017445689409 19784866 240 9511452339018970481 19862831 5 14692572117376660294 200 152 13183028431938413650 20281475 54 9151178670453339014 20374829 77 9439404627341977521 20388580 30 10735580423726618363 20403669 9 8646764517245957433 20432913 95 13479130198621392000 20645477 56 18130795610849403875 20645477 70 16773534208664747782 20671657 53 10592036968780772275 20871999 31 14189575230573101851 21054139 6 12247684864200493028 21065199 12 16370718201805358610 21637258 2 10809354351621553953 21713013 43 13110953207075579665 22393880 68 15410889656661773564 231179 274 18273216391566809730 23402539 116 12751254613910342010 23402655 69 16056610854370615770 23403322 49 10375874069497044961 23500284 214 18408604751631971179 23557571 272 18130231565842735695 23559900 14 17969518021411581846 23590187 135 9223232936208058572 26918003 58 13262388977427727071 270888 7 18339078194728109481 27216 239 18259707822036404147 2838139 119 18131057217228282184 3004659 81 12751238086311703856 3286 77 12107798397264392631 351380 3 9871744702506850133 4028521 119 17846779589910412041 4259306 186 11167940255735218641 465052 167 9654992512552338577 474 4 18202001031888594681 4921388 177 15913326944298415575 5352402 22 13406793298591624736 57724786 102 18335703784814912600 59027123 10 14979964691648586706 5924683 9 16660649609009399931 59682541 35 18334867156157466649 59682541 52 16701464442109325828 633830 44 18410289199177416478 76465 3 9727635007651519540 90316 7 15864357909249107511 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 342.85 11.74 1.67 1.4 4.18 0.09 -0.04 8.38 1.44 -1.1 -0.03 0.16 -0.08 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 714.152 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 196.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 10 27 18 14 9 5 24 7 1 23 3 21 22 15 19 16 12 13 17 20 6 11 26 4 25 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.08 10 -0.15 11 -0.05 12 0.71 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 0.18 2 -0.57 20 0.15 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.73 4 -0.14 5 0.44 6 -0.15 7 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 acceptor 1 3 donor 5 1 11 13 14 15 rings 6 4 6 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 2