4540 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 17 9 8 7 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 1 1 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 14 15 16 17 17 18 18 19 19 20 14 16 13 8 13 22 7 11 7 8 10 9 12 16 17 14 21 13 23 24 15 25 15 26 18 19 27 20 28 20 29 30 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 -1.52 2.6818 -2.1082 -2.4167 0.2359 -0.8936 0.287 -2.1111 1.6288 -0.7283 -1.0374 -3.1001 -1.8724 -1.7401 -2.9183 2.7683 1.7221 4.0217 2.9754 4.1252 0.1918 -3.1639 -0.8687 -1.5612 -4.0388 -3.7104 0.8553 4.9168 3.0572 5.1013 -4.1892 1.5857 3.682 1.4133 1.8618 -0.2984 0.616 0.0946 0.0799 -1.625 2.4372 -0.8727 2.5756 -2.5643 -2.1927 0.6028 -0.9387 0.0987 -1.4426 -0.9239 -1.9355 1.5211 3.4359 1.8615 -0.5991 -2.9163 -1.3388 0.5031 -2.232 -1.3147 0.9705 1.4151 -0.7505 -0.7645 0.6074 0.2115 0.2788 -0.3682 -0.0909 0.6429 0.9821 -0.6025 -0.263 0.4478 -0.1904 0.5072 -1.031 0.1596 -1.3786 -0.7834 1.1341 -1.4459 1.3994 1.7537 -1.0796 -0.3653 -1.5484 0.6229 -2.12 -1.0557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000011BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.1179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272372005423499270 10906281 52 18195244644837370737 11578080 2 15655715883425254757 11582403 64 16545163379758934584 116883 192 18411983602124133557 12173636 292 18263361378521053789 12500047 106 18265053527232445516 12532896 13 18194686960228829309 12553582 1 18049736400993153287 12730499 353 17688597057234033789 12788726 201 18409726253260343595 13140716 1 18194967563200546282 13294875 104 17691386530642856056 14022347 108 18260832656585947499 14223421 5 18271241720375957784 14790565 3 18338243661429666881 14863182 85 15666205435251551959 15415430 2 18410857659341626779 16752209 62 18335410219399710355 167882 2 17180809554436854549 16945 1 18334010613979951155 17134986 127 17758958125634636005 17357779 13 18270669974123695397 19049666 15 18342739568374315350 19591789 44 18123195606537469619 20510252 161 18411982438293367977 20600515 1 17825647105025578205 20645477 70 16968005126538465607 21285901 2 18272371983964415983 21665056 4 18192439575520360959 22182313 1 17989204872271106056 22802520 49 18201718435872711200 23402539 116 18339631317642896399 23419403 2 17417510506472571409 23557571 272 18338797930768015916 23559900 14 18412257355403695672 2748010 2 17909255128858821833 314173 41 17974571604401723755 46194498 28 17114898703425490135 7364860 26 17256813819882622123 81228 2 18410866481246488697 8809292 202 18341897368126245518 9709674 26 18343585123086561726 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 390.36 5.97 4.09 1.1 5.37 0.02 0 -1.92 -1.05 -4.3 0.65 0.35 -0.06 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 855.128 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 5 6 7 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 0.31 12 -0.15 13 0.57 14 0.18 15 -0.15 16 0.19 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.15 22 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.55 5 -0.7 6 0.09 7 0.28 8 0.12 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 1 5 acceptor 6 6 8 10 12 14 15 rings 6 9 16 17 18 19 20 rings 7 4 5 6 7 8 11 13 rings 20 0 0 0 0 0 0 0 1 3