174223 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 16 16 8 8 8 7 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 2 2 3 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 3 4 5 8 9 12 31 10 12 21 32 33 9 11 10 13 14 16 15 14 22 23 17 18 24 25 26 19 27 20 28 21 29 21 30 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 33 3.3326 -0.0178 2.1475 3.4853 4.4602 -0.5705 -6.6467 2.6845 1.307 0.8126 3.5725 -1.105 1.7317 3.1045 -2.523 5.053 -3.4218 -2.9916 -4.7918 -4.3615 -5.2616 1.3766 3.795 5.4179 5.3612 5.5755 -3.0796 -2.3483 -5.4832 -4.7166 1.3786 -6.9878 -7.3 1.7045 0.8998 2.6542 2.0298 1.7504 -1.6155 0.6429 0.069 -0.2023 -1.5081 -1.0082 -0.4184 -2.5783 -2.3155 -0.1473 -0.794 -1.1525 1.1199 -0.8899 1.3823 0.3773 -3.6033 -3.1541 -0.482 -0.088 -1.7281 -2.1469 1.9372 -1.681 2.372 2.7997 1.5614 -0.0854 0.117 0.057 -0.4773 1.5227 -0.7937 -0.0846 0.0188 0.0221 0.0014 -0.0729 -0.0339 -0.0204 -0.1284 -0.1082 -0.0105 -0.015 0.344 -0.3552 0.3536 -0.3453 0.009 -0.1872 -0.1542 -0.9981 0.7622 0.2267 0.6196 -0.6662 0.6323 -0.6212 0.1222 -0.2316 0.2749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A88F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9276 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17978229349286679366 10608611 8 18408039593938622671 11045977 3 18187370934538468075 11405975 8 18408604725888593443 11471102 20 18411700963348526566 11578080 2 13625255349988020292 11595378 159 16081359718387094829 12107183 9 17620479008851372723 12236239 1 17489304162064644543 12403259 327 16588297358492534704 12403259 415 18114176402733312949 12616971 3 18060128830575189519 12730499 353 18409738369305147819 13140716 1 18339352080729528578 13533116 47 18343021060715316657 13836976 161 18202001010530095430 13955234 65 18341328916267497234 13965767 371 18046321284166642664 14170010 4 18342735192145434754 14341114 176 18335990809116080081 14528608 73 18343018921700355583 14790565 3 17903365049580753308 15196674 1 18409730685930142079 15536298 74 18412263938834140949 15961568 22 17458349679664126852 17834072 33 18343861130659562279 17844677 252 18339368461739764681 18681886 176 18130781248869273250 200 152 18059851728218031707 20612939 158 18411142419788736933 20645477 56 18187083928202724375 20645477 70 18271527511325562638 21033648 29 17604138247554885061 21065198 57 18336828598374747091 21267235 1 18339651039895543862 21315763 129 18336262354033365957 21452121 103 18341322362531914656 21709351 56 18411130338067040711 221357 26 18340206288967095029 221490 88 18336273378824511923 22289505 5 18338232665864340452 23227448 37 18340768246999641319 23557571 272 17386005018907328373 23558518 356 18046901860417933226 23559900 14 18409446985754105915 239999 70 18342462495681528854 245318 6 16954521694665680660 3060560 45 18059861632376063934 335352 9 18410857655669217054 350125 39 18410012126779372396 3545911 37 18408324367708679495 4073 2 18040723597317684019 4214541 1 18337110069140529181 42630746 31 18342175557511159486 474 4 18334860557969620648 495365 180 17989197188141746394 5104073 3 18409169905178020139 543358 83 18340773615513146954 59755656 215 18408889520537205774 633830 44 18261385667790003103 7364860 26 18341894074166040742 77779 3 18409731738323821071 7808743 9 17905325487814325952 8272917 22 18412830165990326462 9709674 26 18335426776789208987 9999458 23 18333732416659769878 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.3 12.16 2.52 0.74 12.71 0.16 -0.11 2.34 -0.14 -2.85 0.05 -0.32 0.23 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 887.274 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 1.49 10 0.23 11 -0.14 12 0.33 13 -0.15 14 -0.15 15 0.05 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.1 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.5 32 0.4 33 0.4 4 -0.65 5 -0.65 6 -0.57 7 -0.9 8 -0.01 9 0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 4 1 3 4 5 anion 5 2 6 9 10 12 rings 6 15 17 18 19 20 21 rings 6 8 9 10 11 13 14 rings 21 0 0 0 0 0 0 0 1 3