24761624 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 17 16 16 8 8 8 8 7 7 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 6 -1 9 1 1 2 2 3 4 5 5 6 7 8 8 8 9 10 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 26 25 13 14 14 12 20 37 9 9 10 12 14 21 11 27 28 17 18 13 15 16 29 19 20 22 30 23 31 21 32 24 26 25 33 25 34 26 35 36 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 13 2 12 15 29 16 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 -5.2108 -0.5845 -3.4607 0.3161 3.3688 4.4932 3.017 -1.5598 3.715 -2.4944 -3.1734 -0.2309 0.4705 -1.9563 1.757 2.6721 -4.3738 -2.6028 2.7636 3.4384 3.6212 -5.0035 -3.2326 4.2962 -4.4329 4.3874 -3.2352 -1.9314 2.222 -4.8658 -1.6701 2.1575 -5.9435 -2.7769 4.8991 5.0661 3.9704 3.8094 -3.0741 -3.3716 -0.49 -2.6126 3.4531 3.0466 -1.7278 2.6729 -1.2019 0.0496 -1.3034 -2.0016 -2.672 -1.8042 -0.8859 -0.0332 1.2953 0.4381 -1.3235 1.3247 1.1294 2.4579 -0.437 2.3751 0.887 -1.9548 -0.9779 -2.3467 -0.9806 1.3767 0.76 1.0505 3.4218 -0.7641 1.5494 -2.7249 0.5951 1.6455 0.8158 -1.0137 -1.1083 0.0255 1.5986 -0.3243 0.6253 -1.3157 -0.8394 -0.281 0.8219 0.6156 1.1141 0.4111 -0.1337 -1.1011 0.84 -0.6693 0.1886 0.3103 -0.6572 -1.3206 0.0485 -0.8916 -1.6051 -2.2312 1.935 0.0478 -1.6523 1.6846 0.8505 -0.8692 -2.1637 -1.4228 -1.8642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179D51800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.8728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18188198905316961703 10670039 82 18043253655309561084 11405975 8 18334853918319894570 11595378 159 17313374673299572627 11720765 8 17772190796100113446 12173636 292 18334008423774211311 12633257 1 18115567319365315824 12788726 201 17537455276337314391 12925494 130 18048876300245495233 13590594 115 16611681385429718579 13878862 14 17537416450397806045 13944108 23 17473265375355214069 13965767 371 17459449101186674782 14251757 17 18272370918453856256 14251764 38 18267015236344405832 14790565 3 18266181639211521261 14848178 5 8790594893271272201 14848178 96 18336537261620420549 14955137 171 17610607627596321210 15142526 21 18261956250427382337 151778 21 18046340838845993635 15238133 3 18338230445682668522 15295992 7 18261115127705076370 20465049 17 18050015397762950759 20626108 58 10014996739626526455 21133410 62 18194701280230797569 21756936 100 18410289177623465071 21859007 373 17911511323490525888 21864079 5 18338504271037599801 22182937 141 18408886260952427019 23227448 37 18410291432565301679 23557571 272 17970915685384660438 23559900 14 18412262796948587254 23845131 108 18114463337125257179 2637199 183 18263366888806039790 312425 83 17989487450331537678 469060 322 16443621419665932263 5081480 168 17700731447639971236 5104073 3 18113611326718488746 5252454 2 18041278768494254454 57527585 21 18052807337064179212 633830 44 18340197488885054335 7288768 16 18040994081177373249 7399639 24 18053945340315961866 7808743 9 18041006188943381716 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.2 11.35 4.86 1.35 1.61 1.25 -0.05 10.22 0.65 2.2 -2.04 -0.51 -0.22 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 15 7 3 10 16 12 9 13 8 5 14 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.44 11 -0.14 12 0.62 13 0.12 14 0.58 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.24 20 0.08 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 29 0.15 3 -0.38 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.57 5 -0.53 6 -0.52 7 -0.52 8 -0.42 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 anion 1 7 acceptor 5 2 8 12 13 14 rings 6 11 17 18 22 23 25 rings 6 16 19 20 21 24 26 rings 26 0 0 0 1 1 0 0 1 6