25091360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 11 11 12 12 13 15 10 11 13 14 15 16 8 10 11 17 12 13 18 10 12 15 19 20 14 16 21 22 14 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 8 11 10 17 2 1 8 7 12 13 18 1 1 9 10 15 12 19 2 1 10 1 7 9 20 1 1 11 2 14 7 16 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 -2.6793 0.9373 2.5103 3.269 -2.1618 0.5502 -0.2504 0.0869 -1.8813 -1.7582 0.5715 -0.9929 1.4802 1.774 -1.2904 -0.1651 0.0466 0.046 -2.9184 -2.1054 -0.5736 -1.5953 -2.1267 1.0804 -2.14 0.7337 2.2478 3.0698 -0.8753 -1.6813 -0.2267 -0.6401 0.4557 -1.2544 -1.2157 -0.0847 1.1635 1.4939 -1.4314 -2.7594 -0.2562 0.1272 -0.8577 -2.131 1.2812 2.468 -1.531 0.0711 -1.6969 -0.1356 1.0062 -0.2726 -0.5451 0.9281 0.8399 -1.2913 -0.5431 0.1059 -0.6745 -0.0104 1.9062 -0.0806 -0.8965 1.6281 -2.2232 -1.5601 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017EDD2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.9067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 11.099 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18338253582085819076 12423570 1 10119559543487032463 12716301 132 18042667460697481113 13024252 1 16588302838654084370 13299463 15 18272922839047117212 141345 1 15795703169869337905 14142880 1 18128278743287850640 144361 1 17980177996805603596 14761567 1 17905893569578055990 14817 1 7841004815204699689 16945 1 18054536825788946075 17844478 74 18337686289978802018 20511035 2 17977343275577721066 22344851 12 13666930791739120077 22802520 49 18268998591958695070 2334 1 18411699872389741294 23419403 2 18202562852154815203 23493267 7 18114450176707028656 23526113 38 18339914935681498543 23559900 14 18049444739351412542 2748010 2 18341330002909598790 353137 74 17761201120733722308 430814 3 16083920364792882887 5084963 1 17841980388958401554 528886 8 17690570009999318496 81228 2 17968957326442000011 9999458 23 17342678960598993107 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 340.49 3.52 2.96 1.81 0.99 1.14 0.54 -0.92 -0.47 -0.38 -0.75 -0.16 0.1 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 694.916 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.29 10 0.29 11 0.57 2 -0.29 3 -0.14 4 -0.14 5 -0.14 6 -0.14 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 7 8 11 13 14 rings 8 7 8 9 10 11 12 15 16 rings 16 5 5 0 0 0 0 0 1 1