24979711 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 17 9 9 9 7 7 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 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 25 24 25 23 23 23 7 10 12 14 13 15 26 36 37 11 13 14 17 15 27 28 16 18 29 30 21 22 20 31 19 32 20 23 33 25 34 24 35 26 26 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 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 4.8304 3.0409 -4.2764 -5.4861 -5.1648 -0.7489 -2.0659 1.9777 4.6838 -0.0383 -1.0106 -0.0893 1.398 -2.2774 1.1292 2.2508 -0.8421 -3.4797 -3.3214 -2.0643 2.2583 3.0503 -4.5411 3.8571 3.0651 3.8646 -0.7968 0.2016 1.7336 0.8181 0.0895 -4.4403 -2.0258 1.6387 3.0395 4.6872 5.2622 -1.4714 -2.3382 -2.9953 -1.2633 -1.8077 2.6885 2.531 2.81 -2.9568 1.5659 0.6006 3.9648 1.6635 1.2348 4.0134 0.463 -0.7276 0.5028 -0.8458 -1.429 -0.2957 0.0877 -1.7138 -1.0465 -1.43 -1.8053 4.764 4.0394 4.8918 4.1242 -1.2004 0.9369 -2.4786 0.0017 0.6804 -3.5057 -3.2274 2.374 -2.7099 0.591 1.0814 -0.9992 -0.3577 -0.5321 0.2892 -0.2522 -0.0286 0.0918 -0.52 0.117 -0.2439 0.3994 0.0214 0.4831 -0.2248 0.154 0.4946 -1.1489 1.1011 0.2083 1.0104 -1.2395 -0.1599 -0.2792 -1.5734 0.1494 1.4456 0.7582 -0.4714 0.7858 -1.9924 2.0135 -1.1015 0.532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D28FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17826807124142837449 10928967 22 18187096069680398531 1100329 8 18338518517761560921 11582403 64 15964482552089800680 12107183 9 18341629083780286593 12160290 23 17756162097714452976 12363563 72 18408608049913698834 12422481 6 18058192569672413755 12553582 1 18336841804913638890 12623949 98 17685797000702943387 12788726 201 18189064122478841546 12990986 174 18335978654189749578 13140716 1 18411133598026839617 13782708 43 17677896932706612651 138480 1 14590955909804489960 14790565 3 17474110895533752185 14863182 85 17975701910881903516 14866123 147 18051415072308303753 15042514 8 18264773147298672641 15324884 4 17700675282938164348 15420108 30 17626376080569301336 16752209 62 17900544467337267948 17492 89 18267589198815682539 17974551 9 16125860136475810458 1813 80 18340218439782886143 1979834 28 17918280882388508623 20403669 9 18410292514818341623 20600515 1 18194395602860126396 20645477 70 18194402427578113431 21279426 13 18260817203942164149 21452121 199 18335422378753169404 21781051 124 17611213475946565681 23184049 29 18408037394910527576 23366157 5 17970915685395132077 23557571 272 18055631716438054388 23559900 14 18410004455419382865 3004659 81 18040719143209737846 314173 41 18336836384686140131 335352 9 18335978684814053789 3380486 145 17559082459897897116 3421961 26 18339081613278957993 463206 1 18187082853839311899 50009960 94 17754429546541399883 5104073 3 18268156529898958083 613672 6 18339627963036301646 633830 44 10881394352988082731 7364860 26 18123755510800636256 81228 2 17982459196156317992 9709674 26 18264490757662544627 9841814 1 18335988669905816858 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.06 9.85 4.4 1.52 3.99 3.98 0.31 -11.43 -2.14 0.8 0.56 -2.36 -1.21 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.929 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.24 12 0.26 13 0.45 14 0.29 15 0.25 16 0.09 17 -0.15 18 -0.15 19 -0.14 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 1.16 24 0.18 25 0.18 26 0.1 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.34 5 -0.34 6 0.31 7 -0.71 8 -0.7 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 5 6 7 10 11 14 rings 6 11 14 17 18 19 20 rings 6 16 21 22 24 25 26 rings 6 6 8 10 12 13 15 rings 26 0 0 0 0 0 0 0 1 2