53557548 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 8 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 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 10 4 10 20 5 6 5 7 11 9 10 8 19 12 13 14 15 12 21 22 23 24 25 16 26 17 27 18 28 18 29 30 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 -1.0786 1.089 0.0446 1.963 1.4278 -0.7735 3.3433 4.2034 -2.2296 -0.2779 2.3012 3.6832 5.6795 -3.012 -2.8183 -4.3834 -4.1896 -4.9721 3.7442 1.4802 1.9101 4.3435 6.0291 5.9574 6.2067 -2.5654 -2.2205 -4.9925 -4.6482 -6.0398 -2.4594 -1.7167 0.8701 -0.6358 0.6462 -0.1317 -0.8464 0.2424 0.1324 -1.5558 1.731 1.5302 0.0306 -0.469 0.9839 -0.2188 1.2342 0.6328 -1.8524 -2.6477 2.7406 2.3874 -0.157 -0.8218 0.9055 -1.13 1.4567 -0.686 1.8968 0.8277 -0.4297 -0.2034 0.0714 -0.0631 0.0595 -0.0414 -0.0595 0.069 0.0122 -0.2358 0.1876 0.192 0.0733 0.9981 -0.9224 1.0491 -0.8714 0.1143 -0.1564 -0.3132 0.2876 0.2948 1.0934 -0.556 -0.3222 1.7363 -1.6973 1.8174 -1.5995 0.1541 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331392C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.0657 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261386815237407064 10608611 8 18261671472505074957 11471102 20 18341894069670470484 11543360 7 14764341682307143528 12119455 92 18410009935981911667 12236239 1 17203610355064434161 12403259 415 18409725175123624117 12507557 5 18410576197186566745 12592029 89 18334857190905340618 13140716 1 18268989959269557098 13214271 11 18187364333600599247 13533116 47 17203329954246753198 13583140 156 17023445526071314197 13675066 3 18260831535509552336 15099037 51 18412826884946262732 15196674 1 18340205305825577490 15219456 202 18333733486032370469 15309172 13 18413111662721298795 15375358 24 18261111851029657345 1813 80 12396580672186921754 18186145 218 18202005434061248508 200 152 18060133228811532801 20279233 1 18187652388293146899 204376 136 18341896303037932503 20645477 56 18337665429612919076 20645477 70 18270397183344400118 21033648 29 18337938043708406696 21267235 1 18411427181169790010 22854114 59 18409451384127677553 231179 274 18334856095556485974 23402539 116 17060338513317715513 23402655 69 18202279182407702501 23536379 177 15123513588428915236 23557571 272 17313385574359242949 23559900 14 17459192889044432570 25 1 18341326725659589334 335352 9 18412544315106254782 34934 24 18412255156412173066 350125 39 18197500846886909459 351380 180 18260828194046146961 3545911 37 18411702092671483937 4325135 7 18202281433936033783 5104073 3 18267860761012551978 69090 78 18341047497109218335 8272917 22 18129384791823650415 9999458 23 18040718086921693404 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 10.57 1.74 0.84 1.41 0.49 -0.04 -2.85 -0.87 0.25 0.24 -0.74 -0.03 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 784.011 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.63 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.55 20 0.37 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 4 0.12 5 0.18 6 0.36 7 -0.15 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 3 4 5 6 10 rings 6 4 5 7 8 11 12 rings 6 9 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 2