7515955 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 16 8 8 7 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 2 -1 1 1 2 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 7 10 19 19 7 11 6 7 9 8 23 24 19 25 26 12 27 11 13 14 15 16 17 28 18 29 20 30 21 31 18 32 33 22 34 22 35 36 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 6 7 9 12 27 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 -1.9672 2.3537 2.3551 -1.9781 0.2151 1.004 -1.2254 1.4087 0.9053 -3.4988 -3.3023 2.3276 -4.782 -4.4316 3.1118 2.9831 -5.8825 -5.7119 2.1132 4.5004 4.3715 5.1302 0.4075 1.8965 2.0917 0.5424 0.3784 -4.9227 -4.3098 2.64 2.4093 -6.8845 -6.5797 5.0911 4.862 6.2113 -1.2802 -4.0639 -3.2792 1.2699 0.2387 -0.9546 0.2221 -1.947 1.3364 -0.4893 0.8777 1.4689 -1.0389 1.7224 1.1251 1.9471 -0.1811 1.1819 -3.2175 1.2547 2.0765 1.7303 -1.4663 -0.6348 -1.4674 -2.2728 2.2062 -2.1022 2.7887 0.7569 2.223 -0.5862 1.8338 0.9861 2.4467 1.8311 0.1617 0.7902 -1.355 -0.2241 -0.1853 -0.7204 -0.1058 0.37 0.2047 0.1245 -0.0934 0.172 0.2771 -0.1605 1.2895 -0.9786 0.2065 -0.0093 -0.1179 1.2575 -1.0108 0.1073 -1.4883 -1.2712 1.0792 0.9542 0.5921 0.4458 -0.3287 2.1984 -1.8613 0.322 -0.0613 2.1284 -1.9063 0.0825 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0072AF3300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18041294247836275617 11405975 8 18267870472044533305 11963148 33 18191298484805667195 12107183 9 17764594214265769105 12236239 1 17822006566160373068 12592029 89 18411138056418404186 12730499 353 18411429422668003987 12788726 201 17473823309050084062 12839892 36 18336814407433536346 13073987 5 18340774759077130921 13140716 1 18125435573621906577 13533116 47 18272088250156394185 13631057 29 17985262122274013191 14466204 15 18412257367724927088 14739800 52 17703779289345324673 14790565 3 18192998342366040380 15502722 9 18410578361855176526 15536298 74 18410856521591875339 15927050 60 18412263977632382447 16752209 62 18051686948022512562 18222031 100 10665216043441416104 18681886 176 18263645241869391184 19784866 170 18335703875072522813 19784866 9 18413666920240652160 20028762 73 17911801585067932119 20554085 129 17916852617369110040 20567600 347 18409171047428446794 20645477 70 18272656705656749359 21033648 29 18056466482024350376 21054139 6 18127962216929816463 21421861 104 18189048707524744432 21859007 373 17170658996824264957 22182313 1 17896026655784259653 22956985 138 18116704128642948426 23366157 5 18187650141709045202 23402539 116 18262791986549341141 23559900 14 18268706108944212747 3298306 158 18341615953263376262 3411729 13 18408882923747247754 3421961 26 18266175032918732986 3545911 37 18412265051906254593 38695281 34 18130790079200630518 42630746 31 18341894082634578206 465052 167 17676202498649644800 5104073 3 18338807706894219713 5265222 85 18121791788166964620 5385378 56 18412831261064321920 59755656 215 18410014321201536844 6138700 20 18339368470820433494 633830 44 17987229113572813884 7364860 26 18342175518824941694 81539 233 18410009948924829438 8272917 22 18409449167887583976 9709674 26 18334861610901519467 9841814 1 18191588536509755850 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.88 12.21 3.5 0.98 10.08 4.71 0.02 -6.58 0.95 -4.27 -0.32 -1.11 0 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.105 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 14 15 17 5 13 7 6 4 11 18 3 16 12 1 8 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.04 11 0.23 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.91 2 -0.9 20 -0.15 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.09 6 0.14 7 0.33 8 -0.11 9 -0.18 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 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 19 anion 5 1 4 7 10 11 rings 6 10 11 13 14 17 18 rings 6 12 15 16 20 21 22 rings 22 0 0 0 1 1 0 0 1 1