41316073 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 29 29 29 30 30 31 32 32 32 33 33 33 34 34 34 11 12 16 22 15 51 28 33 28 7 8 9 35 10 13 36 11 37 38 12 39 40 14 15 41 42 43 44 20 21 16 18 17 19 19 25 22 28 26 23 45 24 46 29 27 47 27 48 30 49 31 50 32 52 53 54 31 55 56 57 58 59 34 60 61 62 63 64 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 6 10 13 36 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 1.8635 -2.6668 -1.0592 1.4602 1.4139 0.9304 0.7896 2.3621 0.3533 -0.6279 2.3978 0.493 1.7175 -1.0858 -1.5227 -2.4161 -2.864 -0.5066 -3.3408 2.8097 1.4739 -1.5063 3.6583 2.3223 -3.7647 -4.6784 3.4144 0.8408 -1.5587 -5.0943 -5.5488 4.3214 2.812 2.8068 0.4151 1.1694 2.7379 2.9491 0.9236 -0.6983 3.4332 1.8436 -0.1002 0.136 3.0378 0.6469 4.5096 2.1231 -3.479 -5.0458 -1.5285 -0.9354 -2.5806 -1.1983 -5.7794 -6.5837 3.9646 4.3696 5.3438 3.3007 3.3698 2.3151 2.2491 3.8269 3.9321 -2.5468 2.6496 -3.3632 -1.9023 2.1094 0.7659 2.5911 2.1239 0.3821 3.9725 3.5293 0.6108 -0.9375 1.3684 -1.221 1.0688 -2.1673 -0.2554 -0.2542 1.335 -3.1087 -0.3948 1.1943 2.0491 -0.5839 0.3294 -2.4346 -4.5505 1.7219 0.4116 0.1786 -3.7158 -4.8877 2.8013 0.1071 2.6774 1.87 1.4022 1.8289 4.3203 4.7066 4.2537 3.5526 -0.7934 2.0269 -1.0669 1.7647 3.0899 -1.6 3.094 -4.8013 -4.8746 -5.1227 2.4943 0.1679 -0.6272 1.1042 -0.0531 -3.9991 -2.873 -4.6219 -5.7298 -5.2153 3.0478 0.2048 -0.4545 0.3086 2.087 1.085 0.4293 1.0927 2.4811 0.1339 1.724 3.0411 -0.773 0.2882 -0.3094 -0.0055 -0.602 0.6989 -0.452 -0.704 -1.9399 0.63 -1.8021 -3.038 -1.0454 -0.7383 -2.9691 1.1126 0.9167 -1.3297 -1.1769 -4.1433 0.6214 1.5798 0.5276 1.2036 0.0717 1.6721 3.0766 2.4364 1.7957 1.1267 2.4703 4.0755 0.2072 -2.0323 -1.7335 -3.9413 -1.1689 -0.6235 -1.1778 1.7807 1.138 0.0563 -1.6684 -1.3995 -4.7924 -4.727 -3.8258 -0.3162 1.041 2.5212 1.1568 1.7989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02766EE900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.1521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.958 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18121748812708181848 1100329 8 17621306949581523585 11049842 53 17968370264542263210 11093857 51 18041557052426627655 11578080 2 17838643371479935553 11582403 64 17412715656227589793 12788726 201 17698190381568026628 13009979 54 17834959667886664674 13140716 1 18193820764157044803 13149001 5 18272379714589186581 133893 2 17320176055061354654 13617811 41 18041554854310674973 14068700 675 17832694682824242742 14114206 34 17912399521882871172 14725015 67 17904488750606888290 14856354 85 16606010727314066624 14955137 171 18124302810626233523 15082195 135 17895461576107308621 15230672 131 18121194723626234032 15324884 4 16905817831071176256 15775530 1 17767697417745729860 16114785 44 17124007856560648008 17980427 26 18055039238120561733 1813 80 15984007885027558268 18336668 15 17900810557572137570 18915476 22 17272019949372425381 20101258 96 16912894000492770180 20600515 1 17200490945828853177 20642791 178 17899138217961493205 22149856 69 18187917337370483117 22182313 1 17980203307517494343 23419403 2 17698746996418176165 23559900 14 18266186208687544236 3380486 77 17682407944355518966 376196 1 17484501688195100753 5265222 85 18117556447833356536 550186 7 17403725039984640256 6086070 43 17915164738557219165 6669772 16 18269536381756475397 9658208 31 18337393867990141003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 665.38 7.71 5.88 3.23 7.57 4.57 -1 -0.69 -6.95 -3.43 6 -4.75 -3.18 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1466.065 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.56 10 -0.14 11 0.28 12 0.28 13 -0.14 15 0.08 16 0.14 18 -0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.81 29 0.18 3 -0.53 30 -0.15 31 -0.15 32 0.14 33 0.28 35 0.45 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.45 55 0.15 56 0.15 6 -0.96 7 0.79 8 0.5 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 cation 1 6 donor 5 2 14 16 18 22 rings 6 1 6 8 9 11 12 rings 6 10 14 15 16 17 19 rings 6 13 20 21 23 24 27 rings 6 17 19 25 26 30 31 rings 34 1 1 0 0 0 0 0 1 2