3391107 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 17 17 9 8 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 2 3 4 4 5 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 9 14 20 7 13 8 15 7 8 9 11 10 12 14 21 15 22 14 23 16 17 24 18 25 19 26 20 27 20 28 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 -0.7719 -5.5179 5.5808 0.7902 -2.0742 -1.4522 -0.197 -2.3731 -1.7979 -3.62 0.1139 -3.0519 1.9971 -3.9639 -0.8518 1.9964 3.1756 3.2135 4.3927 4.4116 -4.3425 1.0666 -3.3254 -0.667 1.0789 3.1624 3.2289 5.3256 -2.4659 -1.2942 -0.3764 -0.1583 2.3718 0.1402 0.6163 1.0653 -1.2166 0.5919 1.9619 -1.6626 -0.2132 -0.757 2.7907 -0.3788 -0.1011 -0.4343 -0.1566 -0.3231 1.2938 2.3754 -2.7118 3.8528 -0.4868 0.0288 -0.5682 -0.0699 1.0835 -0.9974 -1.4122 1.2617 -0.3369 0.3268 0.7289 -0.2081 0.4467 -0.6072 0.5973 0.0395 0.5871 -0.4881 0.0631 -0.7867 1.3036 -1.4659 0.6243 -0.7603 -1.0224 0.9102 0.1295 -0.0601 -1.3572 2.3816 -2.5435 1.1734 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0033BE8300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.1418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.403 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272658943762140422 10498660 4 18335977575863048181 11640471 11 17240778254635241222 11680986 33 18048591818495115817 12236239 1 17458059352669549650 12363563 72 18271531982523284413 12553582 1 18408324414742550963 12788726 201 18335701611382054609 13544653 18 17561084734595296395 14115302 16 17894627101651055827 14386348 63 17989488528194345966 14420673 8 10231221212236967164 14790565 3 17765152766268209001 15475509 8 18272099253910384501 15848700 24 18271800263603139167 15961568 22 18263920102950192788 16752209 62 18261667104064139339 16945 1 18336262353980833017 17357779 13 18201427099867327981 17870717 6 18342749489511392646 1813 80 18272090530430957613 187816 3 18333731329742776395 19141452 34 17632010957624245415 192875 21 17240480299821861524 19784866 240 17418097667578762903 19862831 5 17822013120543639242 200 152 17894349977576189378 20374829 77 18342451560878863639 20645476 183 17458345264479735867 20871999 31 18409451375300457037 20905425 154 18197491823134578207 21267235 1 18339360868712520943 21637258 2 16343693336024970639 22182313 1 18120063278362469689 2297311 6 18341620312496783366 23379529 103 17768802410338111711 23402539 116 18409159987518056884 23557571 272 18272654523855677444 23559900 14 18341609266553054418 2748010 2 18046334508327956571 2838139 119 15213566880657337167 2871803 45 18343018887203700870 465052 167 13038900105816185951 474 4 15936416658453817902 7364860 26 17983004841628429649 77492 1 17458623372307159256 81228 2 18340216201783451385 9709674 26 18196366142165026993 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.21 9.65 2.24 1.25 3.31 1.05 -0.13 -3.74 -4.32 -2.03 0.36 1.03 -0.31 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 868.291 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.18 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.19 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.19 4 -0.17 5 -0.62 7 0.08 8 0.31 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 5 6 7 8 11 15 rings 6 6 8 9 10 12 14 rings 20 0 0 0 0 0 0 0 1 1