2948 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 12 21 10 11 15 28 20 7 10 12 11 13 9 10 16 11 17 14 15 22 15 20 18 23 19 24 19 25 26 27 29 30 31 1 1 2 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 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 1.8235 -0.7309 -1.3624 3.6206 5.081 0.3177 0.1452 -2.2086 -2.3811 -0.8527 -1.2105 1.6082 1.263 2.7193 2.547 -3.3263 -3.6716 -4.6104 -4.7827 4.0671 1.9445 1.1398 -3.2207 -3.8325 -5.4772 -5.7835 4.1735 3.3062 2.9036 1.9035 1.1302 2.2049 2.4351 -2.856 -2.1996 -0.1235 0.3204 -1.0613 0.6371 -0.7446 1.2201 -1.6444 0.8604 -1.9029 0.0181 -1.3606 1.4789 -1.2845 0.9368 -0.442 0.5744 2.9333 -2.9801 2.5574 -2.356 1.5905 -0.8616 1.665 -3.117 2.7216 4.0006 2.6975 0.2518 0.2303 -0.1727 -0.0486 0.1286 0.09 -0.0158 0.0754 -0.03 0.1391 -0.0792 0.1494 -0.0627 0.1028 -0.0034 0.1204 -0.0901 0.0605 -0.0443 0.1652 -0.9666 -0.1448 0.2019 -0.1723 0.0957 -0.0908 0.2729 -0.122 -1.4485 -0.732 -1.6595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.6177 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16898492309619300343 10616163 171 18268431411352178567 10967382 1 18411418414381831666 1100329 8 18338234980629900490 11471102 20 18410852140292664815 12011746 2 18411983537826094918 12236239 1 17894911837188146786 12403814 3 17676483939060661421 12838862 33 18339341020582060208 13140716 1 18266735977396318112 13221675 6 18410573980925283019 13583140 156 17240472624873260315 13862211 1 18411131429178669906 14178342 30 17908968152044686650 14790565 3 18339370681631682504 15196674 1 18411981317280705195 15230672 131 13291372706425140211 15442244 35 18411700945941674179 15536298 74 18343301444253505794 1601671 61 18410012130963407540 16945 1 18410863178374381234 17492 89 18411136982672331471 1813 80 17458063742505830724 19591789 44 18410856590211378619 200 152 18060413612866381359 20510252 161 18200875067530940681 20739085 24 17978255784203185969 21267235 1 18411427232097747187 21501502 16 18194400219585173679 221490 88 18335709394015808115 2334 1 17906736152183138424 23366157 5 18041278867621380340 23402539 116 18272080608877013087 23463225 33 18410856564256666165 23559900 14 18343018857434244326 2748010 2 18267588085885785747 335352 9 18411136913651167876 34934 24 18411694405139252378 350125 39 18410858750722424769 474 4 18114743840479002777 5104073 3 18411981317196388067 69090 78 18413385436668842275 7364860 26 18341049717823692120 7832392 63 18340763844647411598 9709674 26 18411142467239631695 9981440 41 17398389110345135456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 8.34 2.81 0.65 1 0.37 0.04 -0.2 -0.19 -0.83 0.37 -0.06 0.14 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.255 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.4 11 0.4 12 0.08 13 -0.15 14 0.09 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.06 28 0.45 3 -0.57 4 -0.53 5 -0.57 6 0.09 7 0.09 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 6 7 12 13 14 15 rings 6 6 7 8 9 10 11 rings 6 8 9 16 17 18 19 rings 21 0 0 0 0 0 0 0 1 6