5420889 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 8 8 8 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 2 3 3 4 4 4 5 5 6 6 7 7 7 8 10 10 10 11 11 12 12 13 13 13 14 14 8 9 9 15 27 5 6 10 7 9 8 11 13 16 17 12 18 19 20 14 21 15 22 23 24 25 15 26 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 -0.175 -2.3688 4.4659 -0.9349 -1.8792 0.489 -3.3574 0.8193 -1.519 -1.244 1.5499 2.1398 -4.039 2.8793 3.174 -3.5397 -3.8335 -2.3128 -0.8427 -0.8116 1.3733 2.3564 -5.1093 -3.6277 -3.9337 3.6749 5.0485 1.6722 2.2417 0.6187 -1.052 -0.0888 -0.668 -0.3394 0.6824 1.3563 -2.5286 -1.5872 1.1309 -0.4847 -1.1561 0.2026 -1.2348 0.4683 -2.7524 -3.0014 -3.0182 -2.6583 2.1945 -0.6699 -1.3219 0.4234 -1.8967 -0.1603 0.032 0.1527 -0.1863 0.1604 0.218 0.0696 0.3752 0.007 0.1369 0.1673 0.0523 -0.0805 -0.968 -0.0344 -0.1023 0.98 0.9442 0.1371 1.0704 -0.7126 0.1067 -0.1292 -0.8295 -1.5418 -1.5713 -0.0468 -0.1886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052B75900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.5859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16032112266805025643 10608611 8 18411699863931974264 10967382 1 18410294726546806746 11132069 177 18339076107336359496 11206711 2 18337111172636024653 11471102 20 18409163320402258942 13140716 1 18122350343540134497 13221675 6 18410858784559657346 13380535 76 18410856577041737506 14115302 16 18187652465112104095 14144814 61 18409451362452433082 14325111 11 18338519633988145400 14576447 43 18129083693147139591 14911166 2 18410008874903378711 14993402 34 18341609343382612783 15196674 1 18410576141235589752 15442244 35 18193556666818564242 15536298 74 18342459188767161462 15775835 57 18340776939854919761 16945 1 18410299145915043626 18186145 218 18265617580544120916 193761 8 17690000458707354987 200 152 18201430389928217285 20201158 50 18410012156237469002 20510252 161 18272092656028377865 20588541 1 18412268366945618026 20871998 184 18272378610766799743 21029758 11 18271802449631223353 21267235 1 18410584988926664010 21501502 16 18266740190484857160 2334 1 17690001558124069705 23402539 116 18341886411717473239 23402655 69 18341324514199896485 23463225 33 18335422335655257626 23493267 7 17530958099310341161 23559900 14 18341333409636465224 2748010 2 18265339395501750853 3312278 4 18263084464683631450 34934 24 18337945796297948962 353137 74 18335415751449326403 5104073 3 18338800013932598488 528886 8 18411134779284796466 54173680 148 18265055923328883035 57005193 9 18335411391999719450 57096353 35 18410577296692673116 58051976 378 18339647845051675724 69090 78 18343580763167332839 8809292 202 18189339128929271570 9709674 26 18341619200364459030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.09 6.28 2.12 0.69 1.16 0.18 0.06 -0.34 0.97 -0.63 -0.14 -0.31 0.05 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.683 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.14 11 -0.15 12 -0.15 14 -0.15 15 0.08 2 -0.57 21 0.15 22 0.15 26 0.15 27 0.45 3 -0.53 4 -0.17 5 -0.12 6 0.03 7 0.14 8 0.08 9 0.71 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 5 1 13 hydrophobe 1 2 acceptor 1 3 donor 6 1 4 5 6 8 9 rings 6 6 8 11 12 14 15 rings 15 0 0 0 0 0 0 0 1 3