54728811 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 38 39 40 41 35 8 8 7 6 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 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 16 10 38 11 8 11 13 6 7 24 25 10 11 12 26 27 9 14 10 15 16 28 29 19 20 17 30 18 31 32 33 18 34 35 21 36 22 37 23 39 23 40 41 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 33 34 35 36 37 38 39 40 41 7.5119 1.6303 0.7585 -0.9864 2.6919 1.2845 3.4597 -1.4336 -0.5363 0.8451 0.3373 4.8953 -1.9303 -2.7141 -0.9615 5.6776 -3.1193 -2.2466 -3.0361 -1.7433 -3.9549 -2.6619 -3.7678 3.2378 2.6705 2.9664 3.4774 4.8844 5.3901 -3.4294 -0.2936 5.7343 5.2614 -4.1154 -2.5554 -3.1906 -0.8915 2.546 -4.8141 -2.5173 -4.4829 1.5246 -2.9929 1.6802 0.2464 -0.2195 -0.6129 0.2851 -1.0937 -2.1555 -1.8738 0.5415 0.6538 1.3235 -1.3913 -3.4793 1.1197 -2.707 -3.7531 1.3321 2.3626 2.38 3.4104 3.4191 -1.0485 0.5543 1.1606 -0.4923 1.4417 -0.216 -0.6109 -4.3226 0.3471 2.0353 -2.9087 -4.7787 0.5397 2.3659 -2.7291 2.3886 4.2186 4.2352 -0.5366 0.6774 0.6865 0.1144 1.0047 0.641 -0.2109 -0.1389 0.0674 0.4858 0.4649 0.1677 0.0516 -0.6485 -0.1643 -1.0484 -0.8788 -0.6252 0.9018 -0.8599 0.8405 -0.9212 -0.071 1.4665 1.7833 -0.6496 -0.9856 0.9313 0.6181 -0.8926 -0.0029 -1.8201 -1.4772 -1.2619 -0.8031 1.6299 -1.5353 0.8526 1.5048 -1.6321 -0.1186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343186B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.2365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18271253733341950201 10411042 1 17834395996315888538 10493431 412 18411423869085749977 10670039 82 18336542815825199052 10871710 139 18335422408353249135 10967382 1 17261018928047396235 11101153 10 17976263753403733972 12390115 104 18271254841063463832 12553582 1 18194105542143388883 12788726 201 18336255864079832450 12954195 1 18271527584687860678 13140716 1 17978210979405177531 13540713 5 18263346037077662082 13583140 156 16591387849117070163 138480 1 16899332340180138371 14251764 75 18125168129829001144 14508225 48 18052811730799657949 1454969 45 18410294693031360009 14713325 29 18336552710760293522 14790565 3 17981897341192684464 15230672 131 18265340517633609670 15289351 153 17828774173550437588 15463212 79 18261106370609228872 15842332 3 17969200322981013514 16087824 20 18410854392042665479 16126227 98 18341621403493206704 16945 1 18268411577267130219 18785283 64 17761212116187252827 19427546 20 18338237175833176292 19591789 44 18196932167705746971 20101258 96 18119541082830929024 20871999 31 18341894130090253900 21033650 10 18263386792696910948 21120745 212 18121791778991285485 21236236 1 18340770433417088664 22122407 14 15430027799563744398 2255824 54 17550099260941303795 22907989 373 18263904657439584159 23227448 37 18410859871466341764 23557571 272 18130797797541379316 23559900 14 18053659459250892688 238 59 16963190944934985621 25147074 1 18187351135271918850 2748010 2 18124874564961905003 283562 15 18265326377493384762 350125 39 18411699898434183129 3610482 184 17969244355407738452 3729539 64 17549850801331264870 394222 165 17899694561843926216 458136 41 17982173323137896817 5171179 24 17914048957018170728 5252454 2 18339920411854985240 5283173 99 18341614876023397400 59554788 170 17982164827386519578 59755656 520 17916043299153534736 6034566 193 18335134233628977453 6327066 14 18262514788764445860 633830 44 17485086298006101405 6669772 16 18128544764797968990 7808743 9 18409448077240684704 81228 2 18266726069096696379 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 462.55 10.93 4.91 1 28.62 1.23 0.03 -8.54 2.59 -7.34 0.89 -0.01 -0.15 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 981.307 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 263.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 14 2 15 10 7 12 8 3 5 4 6 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.23 10 0.05 11 0.62 13 0.12 14 -0.15 15 -0.15 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.29 40 0.15 41 0.15 5 0.14 6 -0.12 8 0.12 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 donor 1 3 acceptor 6 13 19 20 21 22 23 rings 6 4 6 8 9 10 11 rings 6 8 9 14 15 17 18 rings 23 0 0 0 0 0 0 0 1 3