70540455 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 53 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 24 21 6 7 8 9 17 18 15 31 16 32 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 27 19 28 29 30 22 23 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 15 4 16 17 25 3 1 16 5 15 18 26 3 1 17 3 10 15 27 1 1 18 3 16 19 28 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 -3.7045 4.4859 0.7236 -0.1844 0.4918 3.3555 3.7244 5.4775 5.1519 -1.6783 -3.7222 -0.5455 -2.0639 -4.3627 -0.389 0.8521 -0.53 1.675 2.6792 -1.6133 -2.9646 -2.8905 -3.0987 -0.8693 -1.2762 1.4038 -0.7031 2.183 2.1767 3.4016 -0.9823 -0.0719 -0.0633 -5.1363 -4.489 4.1955 6.3103 -2.7755 1.0355 -1.0881 -3.9229 -0.8251 -0.1225 2.3106 0.5608 1.2828 -0.7759 0.0733 1.1521 3.0495 2.9401 -2.5406 -1.9543 -1.7611 -1.5258 -0.4164 0.5126 -0.9927 1.0216 2.3422 2.4197 -2.4631 -2.6584 -2.4072 -2.3936 0.4946 -0.7296 -4.2468 -1.1428 3.0152 2.4146 3.9013 3.1696 1.0571 1.6802 0.6857 0.722 -0.5401 -2.2551 0.6952 0.0459 -0.5003 2.0077 0.4669 0.7322 -0.4817 -0.7075 -0.0514 -0.8249 -1.4692 0.4887 -0.2617 -0.5166 0.0188 0.8847 0.1919 -0.1932 -0.8182 -1.4625 -2.0999 1.354 0.1783 -0.8535 -1.2765 -0.0881 -2.9808 -1.2336 0.3327 -0.3379 -0.0023 -0.6496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04345CA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.53 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18335132065102801954 10670039 82 18261689163728575428 10871710 139 17546733011661895540 10906281 52 18335995203252739229 11595378 159 18189881175698772442 12403259 415 18272658939445729952 12403814 3 18267865162679147411 12422481 6 18054809517747642307 12596602 18 17096084826686076792 12633257 1 17899125027853196266 12892183 10 18186800305415818722 13083527 12 18047483502247926675 13140716 1 18264493884135187035 13965767 371 16809825604031132125 14178342 30 18114476569423480619 14251740 79 8862126959300106546 14341114 328 17748827423507746368 15099037 37 18334581282301041427 17980427 23 17748836215015469485 20642791 13 18409736145487677323 20645477 56 18059293287985500730 21033648 29 18272643554952445648 21756936 100 18340476838406730692 22182313 1 18269573709401946471 23227448 37 18198057182812163044 23557571 272 18264509337580375199 23559900 14 18118980091462008382 2748010 2 18267044802878127119 3187 122 18187363293754660065 3524813 1 18271523190926021184 392239 28 17896324786190333906 474 4 18127124173899079625 7097593 13 17534326860977540962 81228 2 18044968717465800683 9862522 239 18340472439859195908 9925002 15 17552640661662488463 9981440 41 18409722929124585395 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.7 8.76 4.07 1.44 10.5 0.4 0 3.65 4.68 -4.28 -0.65 0.63 -0.65 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 915.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 50 59 40 5 18 33 43 6 63 31 55 61 15 54 45 27 25 51 9 62 42 36 64 30 29 11 60 41 26 35 57 2 32 58 37 44 53 46 38 49 39 48 4 24 3 16 47 28 14 20 7 22 8 19 17 12 34 10 52 56 21 13 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.03 10 0.05 11 -0.57 12 -0.57 13 -0.62 14 -0.9 15 0.28 16 0.28 17 0.54 18 0.28 19 0.28 2 1.51 20 0.11 21 0.21 22 0.23 23 0.41 24 0.47 3 -0.56 31 0.4 32 0.4 33 0.15 34 0.4 35 0.4 36 0.5 37 0.5 4 -0.68 5 -0.68 6 -0.55 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 hydrophobe 1 14 cation 1 14 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 21 cation 3 10 12 20 cation 3 12 13 24 cation 4 2 7 8 9 anion 5 10 11 20 21 22 rings 5 3 15 16 17 18 rings 6 12 13 20 22 23 24 rings 24 4 2 2 0 0 0 0 1 3