60190161 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 16 8 8 8 8 7 7 7 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 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 1 1 4 4 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 2 3 6 17 18 52 23 10 12 15 19 23 29 30 36 11 14 37 13 15 13 38 39 16 18 40 41 20 19 42 21 43 44 45 46 23 22 24 47 48 49 25 50 26 51 27 28 27 53 54 31 32 55 56 57 58 59 60 33 61 34 62 35 63 35 64 36 2 2 1 1 1 1 2 1 1 1 2 1 1 1 3 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 10 6 14 11 37 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 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 -1.1221 0.1035 -2.146 -1.3518 -5.4458 -1.8309 -2.269 -3.8344 8.1843 -0.9174 -1.7147 -3.0289 -2.914 -0.5428 -1.426 -3.8044 -0.677 -1.7719 -3.4312 -0.1912 -0.0027 1.0265 -4.3081 -0.2158 2.2196 0.9773 2.1951 3.483 -2.4832 -4.6589 4.5594 3.6256 5.7784 4.8446 5.9211 7.1699 -0.0203 -3.0781 -3.9295 0.0166 0.1383 -4.7379 0.0011 -1.5692 -2.4337 -2.3432 -0.6605 0.9131 0.2644 1.0177 -1.1551 -2.1536 0.9581 3.0994 -2.487 -2.1041 -1.8259 -4.1465 -5.634 -4.8054 4.4866 2.8256 6.6068 4.943 4.2891 4.5729 5.3012 1.9969 -2.5537 2.8808 -1.8177 -3.5258 -0.0146 1.7324 0.504 2.3143 0.8344 1.8551 -0.8228 -0.1448 3.6904 1.8644 -1.4533 -1.2768 4.7643 -0.9884 -2.5495 -2.0039 -1.4275 -2.4431 -2.1548 -1.1288 -3.4827 -4.6447 -2.0046 0.0356 -1.7159 0.3243 -0.5515 -0.2552 1.7438 2.5729 2.6807 2.7832 1.0628 0.1024 2.8417 3.3739 2.7067 0.9348 5.6281 5.118 4.3764 -0.4599 -2.2327 1.9999 -3.0021 -2.4904 -3.9196 -2.462 -4.0714 -5.5786 -4.6283 -4.5775 -2.9376 0.7627 -2.4112 1.2394 -0.4648 0.2559 -0.6359 4.2603 -0.3882 0.1732 0.1036 -1.7747 -1.9891 0.5484 0.2432 -0.5455 -0.3827 2.0176 0.4642 -0.7724 -2.0763 2.9094 -0.5025 1.0562 -2.9002 0.4401 -0.8782 2.2463 1.014 2.8201 2.204 0.3752 -2.3296 -2.2093 0.5166 -0.3793 -0.0965 -0.9925 -0.8512 -1.4791 -0.0772 -1.6013 -0.0419 2.1888 2.3417 -1.2636 -1.9649 -2.6149 2.6863 2.8345 -3.0407 -2.4158 -3.8882 -0.5105 2.7444 4.8104 3.7511 2.7042 -3.3331 -2.4129 -1.6832 -1.9614 -1.716 -3.2911 1.0687 -0.4907 0.0171 -1.5718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966DD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5702 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18115313258843511244 11049842 53 17334760990520024338 11477941 20 18341047506231708604 12788726 201 18263629685497371203 13383668 90 18269573662927765382 13757389 114 18271524200791812509 14068700 675 18270684284854537862 14114206 34 18192123015309640479 14114211 80 17764875688784225336 15064981 113 18055061061635337830 15324884 4 17058051550754770227 15484559 13 16390381086732463623 15705408 1 17902490908071769559 15968369 26 17325755372055224077 16991981 162 18119511172668215037 16994733 274 15285903742533721207 20642791 239 18114456868514047675 20775438 99 17261008439178772838 21033650 10 18119835546596156542 21344244 181 15600607489217077847 21344244 246 17835516403122187326 21716022 299 17980484782441620413 22907989 373 18048012113668622533 23516275 100 18121776403837768796 23576562 1 18191570039166547279 255183 451 17983566696639815807 3388396 114 18113335323962564542 3552219 110 18200612382967702065 376196 1 16670493205278663869 4353968 344 18409444753542821942 469060 322 17970373501349761169 497634 4 18059303067441521184 531348 171 18195534697238630014 59444896 2 17837816453189761753 6058803 2 17898555485094080874 6608658 132 18333732408006311262 6700243 42 17915767369090367174 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 701.31 12.25 6.65 3 26.41 6.82 1.91 -9.46 -9.82 -9.29 -4.03 -0.82 0.17 -3.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1506.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 33 38 17 10 39 25 20 34 26 14 36 22 35 15 32 18 24 8 12 37 11 9 5 19 6 31 4 7 29 30 2 16 13 23 21 3 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.33 10 0.5 11 -0.14 12 0.5 13 -0.14 15 0.31 16 -0.15 17 0.11 18 0.28 19 0.4 2 -0.65 22 -0.15 23 0.54 24 -0.15 26 -0.15 27 -0.15 29 0.3 3 -0.65 30 0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.07 36 0.48 4 -0.68 42 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.85 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 -0.66 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 9 acceptor 5 6 10 11 12 13 rings 6 20 22 24 25 26 27 rings 6 28 31 32 33 34 35 rings 6 7 11 13 15 16 19 rings 36 1 1 0 0 0 0 0 1 1