44566248 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 22 23 23 24 24 24 10 32 11 33 13 22 20 23 21 23 17 22 9 17 30 10 12 25 11 26 13 27 14 15 14 28 29 16 18 17 19 20 31 21 34 21 24 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 9 8 10 12 25 1 1 10 1 9 11 26 1 1 11 2 10 13 27 1 1 13 3 14 11 28 2 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 2.6448 2.7404 3.2629 -4.0239 -5.2873 -1.8835 5.0764 0.0511 0.735 2.2576 3.0237 0.2673 2.6124 1.1263 -1.1958 -1.9555 -1.2794 -1.8628 -3.3478 -3.2341 -3.9551 4.496 -5.3238 5.0552 0.4216 2.5273 4.1004 2.8905 0.7711 0.5196 -1.3347 3.6059 3.2688 -3.9405 -5.9698 -5.7541 4.4007 6.0426 5.1615 -2.8464 -0.4443 1.0287 2.4411 0.5775 -3.0863 2.0175 -2.336 -1.4461 -1.6147 -0.4599 -0.0282 0.8813 1.0048 0.1278 -0.9652 -2.2232 1.3135 -0.8751 1.3725 0.3097 1.6161 1.9305 1.7045 -1.7688 -1.6792 -0.6371 1.6988 2.0073 -3.2005 2.1706 -2.9401 0.2688 -1.7002 1.962 2.5773 2.3173 2.1738 0.7015 0.956 2.4021 -0.8747 0.6035 -0.2525 -1.4149 0.1598 -0.435 0.4998 0.3478 1.0016 0.2678 0.3852 0.1783 0.1066 -0.3817 -0.7853 0.464 -0.5342 0.307 -0.1789 -0.8398 0.2448 -2.2274 1.5019 -0.7147 0.8973 1.0642 -0.0464 -0.6901 0.8697 0.8411 2.7993 -0.9143 1.1297 -0.5284 -2.8522 -2.1915 -2.6482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A806E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.185 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 15792879856739323038 10382601 240 17603580829529565040 10498660 4 18343304781559418768 10670039 82 18341338803361496060 10759866 29 18408605846474130778 10906281 52 18341340981837888025 11640471 11 18260552263845744436 12173636 292 18201705233596755215 12236239 1 18260826016202439224 12390115 104 18059308599528197209 12553582 1 17838039765334734207 12644460 14 17968095279224064570 12788726 201 18119238717429651195 13140716 1 18269542863052412675 13540713 5 18337655490884808650 13583140 156 17530965830330724929 13828863 39 15070621719209014100 14178342 30 18125693894092087290 14251764 38 17827347783764723157 14739800 52 18200575000179246608 14790565 3 18341900649492400409 14840074 17 17676779754643705780 15196674 1 18341326704807232011 15342168 16 17604155916738935364 15842332 3 18189876751666419546 16752209 62 18129934710429973495 16945 1 18199735002790475907 1813 80 17752471072299396658 20715895 44 17689424993863759713 20739085 24 17822291249930763116 21033650 10 16486982739128065569 21756936 100 17968950832662652760 2255824 54 18189050902554355930 22620623 9 17488738029329701383 23366157 5 18050291358529505399 23557571 272 17201905145167539258 23558518 356 17683811286501748708 23559900 14 17987520299428357014 25147074 1 18263346105796911202 3472631 163 18339647844719723884 34934 24 18334575767352159944 350125 39 18196088846144223880 38570 142 18114762481291098140 4340502 62 17022908955902100985 44154327 71 18411136887870918137 474 4 17894915156712849220 5048184 11 18411138051807100832 5104073 3 18337671919619240481 6034566 193 17387995302357458156 633830 44 18114461163249338907 7808743 9 18341611563638105088 9999458 23 18115873992488462118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.84 10.47 2.94 1.32 0.4 1.4 -0.05 -8.64 -1.95 -0.05 -0.5 -1.71 0.08 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.4 Conformer RMSD 7 2010.01.21 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 6 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.68 10 0.28 11 0.28 12 -0.17 13 0.42 14 -0.29 15 0.03 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.08 22 0.66 23 0.56 24 0.06 29 0.15 3 -0.43 30 0.37 31 0.15 32 0.4 33 0.4 34 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 4 5 20 21 23 rings 6 15 16 18 19 20 21 rings 6 8 9 12 15 16 17 rings 6 9 10 11 12 13 14 rings 24 4 4 0 0 0 0 0 1 2