5493381 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 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 15 17 28 43 28 6 8 10 9 29 8 9 30 11 12 13 14 15 16 17 18 19 31 20 32 22 23 33 24 25 34 21 35 21 36 28 26 37 26 38 27 39 27 40 41 42 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 8 5 7 11 15 16 1 1 9 6 7 12 17 18 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 -1.8776 -2.6964 5.9786 6.0491 0.057 -1.0331 -1.8541 -0.4603 -2.2107 1.3953 0.1731 -3.4529 2.0132 2.1352 -0.6522 1.6171 -3.6298 -4.6277 3.3307 3.4527 4.0504 0.1054 2.2141 -5.0347 -5.8563 1.4442 -6.0543 5.4238 -0.9683 -2.4983 1.464 1.6813 2.2779 -4.5261 3.7782 3.9764 -0.4584 3.2954 -5.2003 -6.7349 1.993 -7.0765 6.9043 -3.527 3.1262 2.1664 2.4052 0.2296 1.0802 -0.9793 -1.0876 0.3564 0.6938 -2.2699 0.8527 1.023 0.8358 -3.523 -2.381 2.3386 0.0131 1.4799 1.2928 1.6149 -4.8051 -3.5801 2.8331 0.5471 -4.8001 1.9721 2.0921 2.0876 -1.7502 0.9222 0.5883 -1.5338 -1.0634 1.7254 1.3827 -5.7305 -3.6634 3.9012 -0.0825 -5.7358 2.3357 2.4897 -0.0595 0.2123 1.1507 -1.1086 0.0374 0.1117 -0.0801 -0.039 0.0115 0.0056 -0.0107 -0.0038 -1.2134 1.1924 -0.0243 0.032 0.1074 -0.1236 -1.2447 1.161 -0.0576 0.0086 0.0588 0.0849 -0.1358 0.0471 -0.0299 -0.0902 0.1317 -0.1332 -2.1468 2.1493 0.0218 -0.206 -2.2042 2.1085 -0.0001 0.0814 0.1634 -0.2258 0.0701 -0.046 1.1178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053D28500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.2441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.026 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17401767423919191787 107951 10 18341900739865802374 10940486 97 18045788055186521556 1100329 8 18339641127660073066 11049842 53 18189640348545583598 11136131 41 18261666000247956515 11582403 64 16914497148253070368 11963148 33 18336260254486448819 12107183 9 18334846235308619936 12236239 1 17822006549254856040 12293681 160 17917716802821525592 12597179 24 18200882867587286630 12788726 201 17612608021387973574 13140716 1 18336543828878903067 13540713 5 17986105207348259481 13757389 114 18192724559907404844 138480 1 17834395618421485354 13955234 65 18193564363426235283 14790565 3 18410856568530761904 15230672 131 18408608072617799550 15439362 3 18265615390058032708 15664445 248 17696765354374681918 15927050 60 18413387652703785974 167882 2 18337675196014998995 17913733 40 18339943553449519179 18785283 64 18191301576785539178 20554085 129 18129928053362352120 21033648 29 18270674385113994936 21133410 127 17969225521149114084 21133410 221 17055242445023734152 21796203 349 17331721983847560987 22149856 69 18192174663256414521 23366157 5 18044941173328815171 23559900 14 17978500937442853265 23598288 3 17681849731929645438 23929065 36 17839443824576530642 249999 5 18338797793181635859 3411729 13 18262234426178223530 350125 39 18265896852302919797 38695281 34 18409730655907692546 4058900 60 18338808831221076656 5104073 3 18266748970453455057 5265222 85 18122074354149563044 5385378 56 18339367357590505921 57124632 79 18338790100821030832 59755656 215 18338238154547558724 59755656 520 18410006676128166676 6058803 2 17912919488610189193 6443956 14 17763182440660431811 6669772 16 18342462530141286446 67856867 119 18194962946775230501 77188 2 17473826121736938422 7808743 9 18337670944351083152 9981440 41 18408326605249484755 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.81 12.09 5.93 0.89 5.09 9.03 -0.01 -16.28 -0.14 -3.62 0.02 -0.99 -0.47 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1193.725 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.57 10 0.1 11 0.01 12 0.01 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.14 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.63 29 0.4 3 -0.65 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.2 6 -0.5 7 -0.6 8 0.2 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 3 3 4 28 anion 5 5 6 7 8 9 rings 6 10 13 14 19 20 21 rings 6 11 15 16 22 23 26 rings 6 12 17 18 24 25 27 rings 28 0 0 0 2 2 0 0 1 11