444 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 8 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 14 10 4 5 17 6 7 8 9 10 18 19 20 21 22 23 24 25 26 27 28 29 30 11 12 13 14 31 15 32 16 16 33 34 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 3 9 10 18 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 -3.0766 0.1193 2.0392 3.1953 1.1375 3.6897 4.2967 2.778 1.8685 -0.0339 -1.4113 -1.5603 -2.4784 -2.8476 -3.7657 -3.9503 1.5283 0.7134 3.9806 4.5638 2.9163 4.2574 4.3404 5.2768 1.9421 3.6088 2.5834 1.1102 2.4902 2.4321 -0.7208 -2.3494 -4.6243 -4.9593 2.9472 -2.2961 -0.0989 0.6385 -0.463 1.6008 -0.3668 1.423 -1.3505 -1.2181 -0.6518 0.7148 -1.5198 1.243 -0.9919 0.3896 0.489 0.3755 1.0608 2.1681 2.3274 -0.7841 -1.1929 0.1262 2.1034 2.0972 0.9194 -1.8951 -0.9019 -2.1483 1.3988 -2.5971 -1.6563 0.7867 -0.1114 0.7907 0.6779 0.1576 -0.4018 1.2429 -0.1952 -1.0918 -1.4006 0.2169 0.1141 0.0585 0.078 -0.0388 -0.0192 -0.0777 1.3374 -0.9551 2.1517 0.903 1.519 -1.2015 0.5251 -0.1444 -0.8788 -1.3503 -2.0332 -1.9831 -2.1694 -0.8998 0.1301 0.1165 -0.051 -0.1538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001BC00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.7207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18337667521404462597 10608611 8 18342738498595038769 10646746 165 18410855438885615820 10871710 139 16398299812172307656 11132069 177 18409726304731223269 11615756 256 18411146809277462269 11715629 250 18273213109969150509 12006461 19 8430310251359436081 12162725 195 18333734645219937868 12173636 292 18339922615637009525 12403259 415 18273497888134667840 12403260 363 18408878555591206884 12596602 18 17023457681034990944 12788726 201 16956486561121240202 13081056 2 18343584061717839072 14614273 12 17968087591433116759 14739800 52 18047465910347465856 15219456 202 18202007603083225070 15775835 57 18186802452418853265 1741750 31 18268711606797692289 17802600 8 18412822508016138720 18186145 218 18200889382583045790 19107657 47 16008740333778198996 192875 21 18189045546487109493 200 152 16917069953474312055 20281475 54 9367352530719757196 20510252 161 18413110580389501617 20645477 56 18340493262098095213 20645477 70 16988854864945384694 20671657 1 17903638484536278563 20671657 53 16913995594815493382 21069387 34 11675168120055654603 21524375 3 18411138034695972306 22182937 141 18199757951254692281 22485316 2 10231759976453181286 23402539 116 18338789121547700343 23557571 272 18339654437631315631 23559900 14 18057041307440726334 305870 269 18187362069472826459 351380 180 18341607144322284440 4028521 119 18409442566755088853 474 4 17967819327380273213 5104073 3 18411420600641771907 5281201 14 18059868220269800638 58051976 378 18411978066101115223 6333272 397 18187932819139221347 69090 78 18130785693717150711 7364860 26 18195526991281375579 9709674 26 18341620321039823407 9925002 15 17051321672056444543 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 320.29 8.11 2.39 0.98 1.45 0.98 -0.09 2.84 0.18 -1.4 0.07 0.86 0.03 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 648.343 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 25 24 22 13 2 29 26 5 28 11 15 21 31 18 27 30 19 6 12 23 1 20 17 7 9 16 4 14 10 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 -0.18 10 0.42 11 0.09 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.36 2 -0.57 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 4 0.27 5 0.33 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 5 1 2 acceptor 1 3 cation 1 3 donor 4 4 6 7 8 hydrophobe 6 11 12 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 2