3000709 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 17 17 16 16 8 8 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 9 11 10 12 13 14 11 13 15 12 14 16 10 13 14 17 18 19 23 20 24 21 25 22 26 21 27 22 28 29 30 31 32 33 34 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 3 13 10 4 14 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 6.9779 -6.9779 1.45 -1.45 1.3261 -1.3261 3.0027 -3.0027 0.6609 -0.6609 3.0505 -3.0506 1.6284 -1.6284 4.1533 -4.1533 4.2747 -4.2747 5.3848 -5.3849 5.4454 -5.4454 4.1271 -4.127 4.3206 -4.3206 6.308 -6.308 3.6217 5.1371 3.6216 -3.6215 -5.1371 -3.6217 1.5472 -1.5472 1.6342 -1.6342 -2.2181 2.2181 -0.5219 0.5219 0.0914 -0.0913 0.8709 -0.8709 -1.0388 1.0388 -1.2967 1.2967 1.5244 -1.5244 -0.6411 0.6411 0.7601 -0.7601 -2.7866 2.7866 2.61 -2.61 -1.2173 1.2172 -3.1639 -3.2114 -3.1624 3.1638 3.2114 3.1624 0 0 -0.0001 -0.0001 -0.0001 -0.0001 -0.0004 -0.0004 0.0001 0.0001 -0.0007 -0.0007 0.0002 0.0001 0.0002 0.0002 -0.0007 -0.0007 0.0003 0.0004 -0.0002 -0.0001 0.0014 0.0014 -0.0008 -0.0009 0.001 0.001 -0.8934 0.0018 0.897 -0.8934 0.0016 0.897 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DC98500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.57 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18336539534597130296 10595046 47 18410855451538233768 10835480 77 18336820914393736541 11524674 6 16128377108087478159 11578080 2 16952233328185426975 11719270 70 18413102854408487282 11963148 33 18337665437955719843 12107183 9 17762336911923348154 12166972 35 18408608079857637788 12236239 1 18410856551049855016 12403259 415 18059847385368013320 12516196 113 18272651268249381273 12788726 201 17346606226838259176 12838862 33 18339060692345565940 13073987 5 18410855438663881449 13167823 11 18410290281203089739 13402501 40 18410855477308031026 13533116 47 18343018882987952362 13785724 45 17692250734320463874 14251764 18 18410856585409593394 14341114 176 18410579469851191862 14461889 52 18336262440112424410 14790565 3 18410859854143677092 14933364 13 18413110558508560800 15183329 4 18410575067483209905 15196674 1 18410855425768423429 15927050 60 17407114825695471244 16087824 20 18338233771037661413 17492 89 18196371425313125582 17844677 252 18411707555912225361 1813 80 17095527274920945508 18335252 98 18336551602938234539 18608769 82 18339080522373329523 18681886 176 18339639044568851032 200 152 18202281398979851907 20645477 70 18341896247520018350 21033648 29 17703492333974311913 21130935 74 18343302535260121522 21236236 1 18412545393190836753 21267235 1 18410863174290514463 21279426 13 18338516309509144975 21421861 104 17896026651953516058 221357 26 18413386553439291721 23402539 116 18411695487302004733 23522609 53 18126878021256222729 23559900 14 18411691119705834769 239999 70 18272938189972740718 3004659 81 18334577902604910322 335352 9 18266740186152960445 34797466 226 17632023034987794588 350125 39 18412545422891656489 3545911 37 18411138060850631596 4073 2 18114468928328742282 4214541 1 18410855421911611333 4325135 7 18410856593999528253 4340502 62 16732979839129055834 5104073 3 18410573942201779056 59755656 215 18410298012814018854 67856867 119 18261958573309052228 77779 3 18410856529575018497 9709674 26 18409173203212015539 9996256 80 18413670218939130447 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.61 16.42 2.63 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.805 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.18 10 0.12 11 0.1 12 0.1 13 0.47 14 0.47 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 0.14 24 0.14 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.2 4 -0.2 5 -0.57 6 -0.57 7 0.09 8 0.09 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 5 acceptor 1 6 acceptor 5 3 7 9 11 13 rings 5 4 8 10 12 14 rings 6 7 11 15 17 19 21 rings 6 8 12 16 18 20 22 rings 24 0 0 0 1 1 0 0 1 1