53377427 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 16 17 17 17 18 21 21 22 22 23 24 25 26 26 26 27 27 27 18 19 23 26 24 27 20 9 16 32 15 19 19 20 35 9 11 14 12 11 13 15 28 13 29 30 16 31 18 33 20 21 22 34 24 36 23 37 25 25 38 39 40 41 42 43 44 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 -0.5893 6.011 6.2213 1.3233 -7.3031 -1.1312 1.1988 -5.9456 -6.0047 -3.5901 -4.7141 -4.8895 -3.6788 -7.2527 -2.3306 -8.0647 3.3466 -2.2393 -0.1458 1.8619 4.0963 3.99 5.3832 5.4896 6.133 5.1833 7.6413 -4.669 -4.9579 -2.808 -7.5665 -7.6439 -9.1154 -3.017 1.762 3.6085 3.3845 7.2118 4.5683 4.587 5.8491 7.9796 8.0169 8.0625 -2.5909 -2.1126 2.5899 1.461 1.5239 -0.1826 -0.7781 -0.2461 1.1349 -0.1612 -0.9056 1.8921 1.2161 -0.671 -0.8267 0.4395 0.3494 -2.1365 -1.0163 0.4093 1.5115 -0.8685 -0.9243 1.4557 0.2378 -3.2611 2.4605 -1.9768 2.9642 1.7975 -1.6804 2.473 0.5542 -2.8419 -1.5731 2.4668 -1.747 0.1294 -3.1786 -3.4724 -4.118 2.126 1.8221 3.4584 -0.9773 0.5604 -0.2332 0.3736 0.345 -0.2103 -0.3534 0.3032 0.1037 -0.2558 0.1197 -0.2721 -0.4486 0.6716 -0.4436 0.6892 0.0866 -0.8652 -0.4591 0.0449 -0.0951 0.3069 0.3454 -0.0566 0.1636 0.7382 -0.1817 0.2938 -0.4232 -0.7459 0.9 0.2777 0.9154 -1.1234 -0.6401 -0.2728 0.4896 0.2046 1.6409 -0.1561 0.8853 0.8049 -0.9885 -0.342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E799300000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408608080463591195 10369192 42 18201721769316141693 10411042 1 17976537214456942194 10554248 39 18270670992083913534 106641 1 18040720311904754161 10939801 23 18411138078104964588 11646440 116 17561366175681852129 11719270 70 18060417976084338191 12107183 9 18340198580102717914 12166972 35 18261115162239134685 12236239 1 18410290324073524515 12516196 113 11602543130615073479 12596602 18 18187364320399271033 12788726 201 17632584829463138464 13533116 47 18412822474236636370 13785724 45 17909269083915318870 14251764 18 18341611542389953117 14341114 176 18187366528007159901 14347424 109 18409443666425063154 14849402 71 18340488966915106265 14933364 13 18408042909431965457 15183329 4 17775571943914358993 15188451 53 9079127639652921244 15301273 46 17168141209553887127 15461852 350 17703788163580739981 1577012 14 18272083928760177879 15840311 113 18334297547949772806 16989713 51 16915930955109740719 19611394 137 18115884048013815427 20281389 69 18407759226968827709 21033648 29 18059281184197831784 21130935 74 18334860506841976955 21781055 127 16916519060101135666 21792938 169 17702374058426451575 22224240 67 16298103215813011553 23081809 10 18201991153411255095 2838139 119 17917701388827360749 3004659 81 18412827963458015542 3411729 13 18411983524757356103 397830 11 17386582378254533457 4073 2 18114185293347569562 4197921 191 18411421700269781376 5104073 3 18335690698302997258 5385378 56 18059018276676614231 59682541 35 18334303106644957529 59755656 520 18334571357085813959 6328613 192 18341895229385935200 6669772 16 17489595528472806735 9996256 80 18342172289378910871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 23.99 2.82 0.8 6.66 0.86 -0.03 -10.04 5.02 -4.51 -0.15 0.24 0.27 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.765 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 7 16 20 11 15 24 9 18 27 21 17 26 14 30 19 6 22 4 8 1 29 25 13 23 12 5 28 3 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.17 16 -0.3 17 0.09 18 -0.11 19 0.44 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.27 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.03 6 -0.57 7 -0.49 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 5 1 6 15 18 19 rings 5 5 8 9 14 16 rings 6 17 21 22 23 24 25 rings 6 8 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 3