776361 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 8 8 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 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 4 7 12 9 17 23 11 6 7 11 9 12 8 10 15 13 12 16 14 14 21 22 18 24 19 25 20 26 27 19 28 29 30 31 32 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 32 1.5128 -0.3713 -2.9422 0.3126 -0.1342 -0.7258 1.2095 2.1717 -2.1205 1.6264 -0.7012 0.1239 -2.7763 -2.1016 3.5516 2.474 -4.367 4.3908 3.8563 -4.9896 -3.8632 -2.6267 -2.4808 3.9859 2.0836 -4.7278 -4.7285 5.4688 4.5237 -4.6816 -4.6853 -6.0817 2.5561 -2.4616 -1.1662 3.299 1.1077 -0.1334 1.235 0.1637 -0.0114 -1.1496 2.4039 -1.3441 1.2738 2.5319 0.3502 -2.2567 -1.097 -0.7654 -2.0584 -2.4775 1.3425 3.4774 -2.0687 1.3458 -3.2699 -0.5869 -0.5475 -0.6291 -2.916 -3.0235 -3.0689 -2.4068 -0.0051 0.0046 0.0085 -0.0046 0.0007 0.0042 -0.0019 -0.0015 0.0062 0.0019 -0.0009 0.0046 0.0049 0.0013 -0.0042 0.0027 0.0096 -0.0035 -0.0002 -0.0274 0.0085 0.0007 0.0165 -0.0068 0.0054 0.9107 -0.8677 -0.0056 0.0002 -0.9255 0.8428 -0.0277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BD8A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.3988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.868 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17980172234099645450 10411042 1 18410575093385401987 10616163 171 18267867168602947702 10967382 1 18266741478985614848 1100329 8 18122058964564452994 11132069 177 18194679272527506992 11578080 2 17416659484926658833 11680986 33 18047475809544612323 11806522 49 18408603686190035263 12403259 226 18341045212587244802 12553582 1 18341040912856035406 13140716 1 18268142050867857432 138480 1 15095924243106532005 13862211 1 18410289241826590674 14787075 74 18187651344373812602 14790565 3 17111295667887047605 15042514 8 18194681471329495658 15196674 1 18410575046451549862 15352361 1 18410574002769533987 15927050 60 17620759822229091582 16945 1 18338517559555806176 17357779 13 18335966628397326741 17492 89 18265894657644164698 19141452 34 18269280075857974545 19591789 44 18411138009079214278 20028762 73 18058167405043308711 20510252 161 18270679758307115456 20645477 70 18118675759159815315 21029758 11 18410571799366674795 21267235 1 18411145731652121030 221490 88 18263647423701669483 22182313 1 18265028375735720085 2334 1 18410855421705629676 23402539 116 18340761563967166494 23463225 33 18192432966087665508 23557571 272 18200601280735658726 23559900 14 17981318998725112546 2748010 2 18339355262851609452 335352 9 17689998929888869556 3421961 26 18267585887210657507 34934 24 18192707843609676065 350125 39 18411141355048713449 5104073 3 18270111302332520570 54173680 148 18194683657293334226 7364860 26 18196090164672913888 8809292 202 18190748539510888738 9709674 26 17982450386982896942 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.89 7.56 3.52 0.6 2.22 1.25 0 -6.11 0.02 1.37 0.01 -0.01 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 884.135 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.02 10 0.09 11 0.29 12 0.4 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.57 21 0.15 22 0.15 23 0.4 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.87 4 -0.41 6 0.09 7 0.09 8 0.05 9 0.1 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 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 5 1 4 5 7 11 rings 6 5 6 7 8 10 12 rings 6 5 6 9 11 13 14 rings 6 8 10 15 16 18 19 rings 20 0 0 0 0 0 0 0 1 3