5318088 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 15 20 48 22 53 23 54 33 55 34 56 8 9 11 35 13 15 16 36 12 14 17 37 14 18 13 38 39 19 20 21 25 26 27 28 23 40 22 41 24 22 42 24 43 29 44 30 45 31 46 32 47 33 49 33 50 34 51 34 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 7 8 9 11 35 1 1 9 1 7 16 36 1 1 10 12 17 14 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 0.9626 -2.7787 -3.259 1.0327 6.2772 -0.062 0.0717 -0.9977 1.2524 -2.3445 -0.2707 -3.1227 -2.3732 -1.3994 -0.4022 2.5957 -1.7298 0.5336 -3.1199 -1.6935 -1.1224 -2.5026 0.2293 -0.8859 3.6821 2.7453 -1.1308 -1.771 4.9195 3.9826 -0.5695 -1.2099 5.0697 -0.609 0.2719 1.3193 -3.1426 -3.6197 -3.9287 1.4242 -4.2021 -0.6273 -1.1242 3.5813 1.9182 -1.0976 -2.2519 -3.5563 5.7586 4.0945 -0.1057 -1.2496 -4.1942 1.7617 6.9131 0.309 -2.6681 3.612 -4.9326 3.0527 -0.0602 1.2213 -0.4064 -1.4556 -1.2706 1.2002 0.8843 -0.0591 -1.3543 1.6439 -2.707 -0.9467 1.206 1.3936 -2.5503 2.8538 -3.8866 -3.8006 2.5952 3.325 -0.6329 -0.9631 2.3641 0.0527 -0.3353 -0.6654 2.3687 0.0575 -0.3516 1.2155 -0.1507 -1.2101 1.9427 0.1612 -0.234 0.8638 -2.5018 -4.8459 4.2599 -0.6183 -1.2234 3.2734 -0.8639 3.0297 -0.0927 -0.6834 3.2778 -0.8417 -4.688 2.4232 0.1329 2.1028 -0.8744 -1.2513 -0.6241 -3.9989 1.1739 5.39 -0.5995 -0.6234 -1.1438 0.1934 -1.32 -0.2598 -0.4474 -0.9259 -0.7613 -0.5241 1.5937 -2.3555 -0.4722 -1.5892 -0.7566 -0.6206 -2.9995 -2.6185 -1.3401 0.8623 2.0832 2.3734 -0.769 1.4332 3.3602 3.6503 0.6176 4.1438 0.4447 -2.2382 0.3152 -1.2156 0.4673 -2.6775 -0.3597 -0.8619 -3.1188 -2.4218 1.5169 1.4898 2.0589 -1.2176 -1.4155 2.514 3.7336 4.2592 -0.5179 -4.1336 0.4637 5.5672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005125C800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.4585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.043 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17699249271648175285 10165383 225 17693411874174533550 107951 10 15745752515549199001 11434127 23 17703793596603592582 11582403 64 17027389280933057989 12156800 1 17322895293234852629 133893 2 17536333753054745060 13994607 96 17489296478320893712 14279260 333 16843055092434555614 15219462 58 17058959696035743342 15297060 5 16045420012275919027 15324884 4 17757582675311325591 15444296 8 16242011733111458882 15513586 35 17531828943091473636 20600515 1 18130238158727999639 20764821 26 15976333530552762792 23419403 2 17486175055167221421 23559900 14 17614824641557944111 24941158 1 13726388309198894984 3380486 77 18191036796326148799 35225 105 18270379629966282450 3552219 110 18053677042730802330 376196 1 16958146385397150628 469060 322 18187935014047351690 57527306 92 17603576392802494701 57527573 199 13517181663687145200 9981440 41 17830442895942672460 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.49 6.57 4.89 4.49 13.31 4.13 -3.71 2.24 -1.4 -5.72 2.11 -0.9 -6.42 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1508.335 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.36 10 0.29 11 -0.14 12 0.14 13 -0.14 14 -0.14 15 0.08 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.08 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 55 0.45 56 0.45 6 -0.53 7 0.29 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 15 rings 6 11 14 18 20 23 24 rings 6 16 25 26 29 30 33 rings 6 17 27 28 31 32 34 rings 6 8 13 15 19 21 22 rings 7 7 8 10 11 12 13 14 rings 34 3 3 0 0 0 0 0 1 612