787437 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 16 16 7 7 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 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 16 16 17 17 19 19 20 20 21 14 15 14 6 8 11 15 34 35 18 7 22 23 9 26 27 10 24 25 10 12 14 13 28 29 15 18 16 17 19 30 20 31 21 32 21 33 36 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 2.9512 0.3863 -0.9406 5.1728 4.496 0.0484 1.3928 -0.559 1.8086 0.895 -2.277 3.2103 -3.3211 1.3218 3.8525 -3.9632 -3.6264 3.921 -4.9304 -4.5935 -5.2454 0.1585 -0.2589 -1.1581 -0.753 2.1476 1.3346 -2.5438 -2.3118 -3.724 -3.1396 -5.4376 -4.8413 5.7342 5.5791 -5.9988 2.2578 3.1908 -1.2058 1.1351 -2.2228 -2.0558 -1.9261 0.2117 -0.489 0.4993 -1.4283 -0.252 -0.6167 1.9265 0.9259 -1.1559 0.6595 -1.3412 -0.404 1.4114 0.8795 -1.7867 -3.1082 0.7778 0.5926 -2.4327 -2.4588 -2.4902 -1.2049 -2.1537 1.0828 -0.8178 2.4097 0.4023 2.0432 1.4648 -0.7273 0.4623 -0.498 0.3218 1.2888 -1.1592 -0.4351 -0.613 -0.174 -0.2913 -1.0466 0.1989 -0.3269 -0.1338 -0.0025 0.7791 -0.7792 0.8012 1.4462 -0.112 1.0007 -2.2184 -1.1216 0.1049 -1.6246 -1.0498 0.5235 -0.9585 -2.1223 1.1362 -1.6531 2.3128 -0.4606 0.7354 0.1357 1.5197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C03ED00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.9979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 16950289519943859395 10688039 33 18040998406231156381 10759866 29 18260840344472172084 11370993 144 18040155102460925099 11552529 35 18047195425674841491 12107183 9 18192710047101946771 12403260 363 18271235132175850295 12422481 6 18197775505602679112 12507557 5 18413110589253872561 12633257 1 18408606950861098027 12644460 14 18261109707856820490 12670546 177 11167949047738735739 12788726 201 18201447947887035392 12892183 10 18115593780484902379 13140716 1 18341325677687542979 13583140 156 17749094617628410039 13675066 3 18040150708361319151 14178342 30 17693916893809305224 14341114 176 18187370917447873313 14790565 3 18048600610336161124 15042514 8 17760638175924373410 15081414 286 18201167593632817300 15188451 53 16371295553728648899 15196674 1 18411416215416644055 15238133 3 18189628141842261253 15475509 8 17987262009233632516 15475509 84 18128811954993294512 1601671 61 18272654566974090644 1813 80 16153710920504866815 18785283 64 17532660237689136548 19078846 21 18271804665712703948 19784866 9 18342177747849450555 20739085 24 18408891715640124716 21267235 1 18335703794206732962 21421861 104 18262795169130540266 22182313 1 17912358728430823526 23184049 59 18411418410086864607 3459 110 18192170389225956155 3472631 163 14764348185710511163 34934 24 18341607179209589004 350125 39 18340763746622559248 3680242 22 18339089189759640889 474 4 18343869918152113231 5104073 3 18411134757773030771 602551 16 15791738532961335411 6669772 16 10738732728006515054 7064713 232 17773886298347916897 7832392 63 18198898304901752156 8509985 295 18411697690594041953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.93 10.95 2.83 1.13 5.4 1.08 -0.13 0.51 -4.13 -1.95 -0.01 0.47 -0.33 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 889.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 12 5 17 16 15 8 6 18 1 3 7 11 9 13 10 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.24 10 -0.12 11 0.41 12 0.06 13 -0.14 14 0.51 15 0.2 16 -0.15 17 -0.15 18 0.49 19 -0.15 2 -0.38 20 -0.15 21 -0.15 3 -0.81 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.9 5 -0.56 6 0.27 7 0.14 8 0.41 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 1 9 10 12 14 15 rings 6 13 16 17 19 20 21 rings 6 3 6 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 3