22432 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 7 7 7 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 4 24 25 15 34 35 18 36 37 5 7 19 6 20 21 8 22 23 9 10 11 12 13 26 14 27 16 28 17 29 15 30 15 31 18 32 18 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 4 1 5 7 19 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 35 36 37 1.7119 5.277 -6.1964 1.3019 -0.1168 -0.7669 2.3619 -2.2049 3.0424 2.6195 -3.2167 -2.4929 4.0165 3.5935 4.2921 -4.5475 -3.8236 -4.8509 1.2312 -0.1143 -0.7683 -0.1767 -0.7011 1.7459 2.6499 2.8362 2.0868 -2.9905 -1.6995 4.5538 3.7992 -5.3391 -4.0471 5.4778 5.7841 -6.4169 -6.9416 2.8702 -2.2391 -0.9903 1.8271 1.3253 0.4172 0.744 0.044 0.5385 -0.0108 0.8512 -1.1001 -0.4581 -1.0076 -1.2314 0.5064 -1.4449 -0.6416 2.3188 0.8052 2.2004 -0.5028 0.9071 2.4956 3.1994 1.1331 0.1487 1.7484 -1.7304 -0.6229 -1.6034 1.1408 -2.3416 -2.7994 -2.4013 -1.822 -0.408 -1.0265 0.1647 -0.3413 -0.0739 -0.4356 0.6238 -0.0105 0.3689 1.1748 -1.1395 0.8668 -0.3604 1.2334 -1.081 0.1055 0.6301 -0.5972 -0.1021 0.9048 -1.4024 -0.5715 0.7271 1.6048 -1.9732 -0.8022 2.0597 -2.0719 1.4357 -0.7521 2.1639 -1.9667 1.0207 -1.1695 -0.6528 1.0245 -0.8727 0.0171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000057A000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.8935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18197507216402882081 12363563 72 18333455318022300136 12553582 1 18040714736477970088 12555020 224 18335414686778017567 12892183 10 16271648863138206634 13167823 11 18413107290444533107 13533116 47 18270960253973273201 13583140 156 16486681472789404985 13675066 3 17846498140782593673 1420 369 18343303669199565387 14341114 328 15195278759465722202 14366163 111 12468356851350839492 14528608 73 10809343360599510739 15183329 4 18187357698092573797 15188451 53 17846489336321332599 15210252 30 8502365646791632958 15848700 24 18334575724729352712 15885798 251 18410575067520633233 16752209 62 17531518793905083809 17349148 13 18060424629404748317 17492 89 18194123138624458859 1813 80 18259705584031739652 18186145 218 17240482554563556313 18222031 100 18407759222837143856 20369508 70 17967808379566846568 20388580 30 18333735719357732076 204376 136 12175618477652229997 20645477 70 18187082909535943329 21618674 25 11383833779075325941 21652331 79 8502382126527834455 21728266 224 17417800808066121487 21756936 100 15408612693515786920 221357 26 13623524645413201422 22224240 67 18058435660542140016 2255824 54 18188495799447843484 22646028 1 18413390942895796809 22646028 28 18412263951724389015 22854114 59 11527951153336728721 23253445 4 16917340459373412146 23557571 272 15338575885136650633 23559900 14 17274838955578683964 23590187 198 18342738516376268811 2637199 183 10881396513430478872 26918003 58 17489585628060900882 270888 7 9511159855930934090 29717793 49 18411414038617350277 3004659 81 18342746238321343693 312423 11 18261688046652254617 32948 21 17240473694188475717 351380 3 18334294232451739594 42 15 17989489610583964417 465052 167 18408611378587420687 5104073 3 18059865003877457483 5207 123 18409728430782096693 5374978 207 16630529548343233251 543368 44 10809349940605816319 559249 180 18340767040567193083 573450 72 18060140946941513097 5924683 9 16702007730356366295 633830 44 17531242911571728905 6442390 28 10087630533550311788 67856867 119 18199183082302846089 76465 3 18410011013812909700 7808743 9 9654990266141810014 7970288 3 18262234426558941066 8988823 20 17131824417507700289 960060 61 17603309271073282422 9709674 26 18264491874201190779 9841814 1 17894903062354385200 9971528 1 18408882953754191288 9981440 41 17257364675145731625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 355.49 12.42 2.01 1.1 7.6 0.54 -0.02 -7.19 -0.86 -1.51 0.51 -0.79 0.13 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 750.496 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 200.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 19 11 21 30 22 16 13 9 5 1 17 12 27 29 4 26 6 7 23 3 8 24 25 14 18 15 20 28 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.99 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 0.1 2 -0.9 24 0.36 25 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.4 37 0.4 4 0.41 6 0.14 7 -0.14 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 2012.02.08 8 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings 18 1 0 1 0 0 0 0 1 1