3515 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 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 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 3 10 11 16 4 5 6 5 8 7 9 17 12 14 13 15 13 18 12 19 20 21 22 23 24 25 27 26 28 29 30 31 32 33 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -3.1321 0.6225 -1.6356 1.5834 -0.8206 1.37 1.3126 -1.2359 2.9207 -3.5584 -3.5606 2.7812 -0.0186 0.9844 2.3871 -3.6644 -1.283 -2.058 3.8633 -3.1888 -3.2123 -4.652 -3.2176 -3.1861 -4.6541 -0.0168 3.5844 1.4019 -0.0964 1.3705 2.3127 3.4068 2.2709 -0.1559 0.7257 -0.3593 -0.3931 0.708 1.8569 -1.7149 -1.7515 0.1871 0.6048 0.5719 1.517 -2.3091 3.2973 -2.7849 -1.1155 1.6912 -2.4675 -0.333 1.6357 0.1029 0.6581 0.0435 1.6 0.6277 -3.4008 2.2372 3.8001 3.4543 3.7971 -3.4085 -2.3967 -3.4303 -0.0034 0.0038 0.0056 -0.0038 -0.001 0.0035 -0.0006 0.0234 -0.0112 1.2435 -1.2699 -0.0051 0.0201 0.0079 -0.0129 0.0095 -0.0159 0.0433 -0.0176 1.2624 2.1543 1.2971 -2.1668 -1.3178 -1.322 0.0376 -0.0072 0.887 0.0281 -0.8871 0.8858 -0.0434 -0.8916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DBB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.9043 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.253 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338234980629900470 104564 63 17691130335690753150 10967382 1 18410856564119405672 10980938 120 18409448093834569122 11471102 20 18410007694167121853 11578080 2 12758551097637313415 116883 192 17764582127589390381 12553582 1 18050855415977976906 12654215 9 18261663766763741509 13140716 1 18194965368599020968 13380535 21 18335996353491864115 13380535 76 18337385058110338234 13897977 150 18409727408727663967 14178342 30 18270109248731224898 14251717 144 18411409592872654631 14790565 3 18266480800695245532 15219456 202 18187365385799034303 15442244 35 18125162636823597153 16945 1 18410575106201290376 18186145 218 18342462568642750861 18219364 16 18334860566913035193 19049666 15 17968658194902240641 193761 8 16969422907594449010 20510252 161 17549547756690481425 20588541 1 18334859428567093812 20645477 70 18337663114857447599 20671657 1 18413112783422926470 21029758 11 18194674870059655286 21041028 32 18051143496919805081 21197605 99 17549558314618154513 21501502 16 17977947118020424668 21524375 3 18191865840956774442 21639500 275 18339066160292393805 2334 1 17834113426253645644 23419403 2 16234718367521163166 23559900 14 18198919183461172924 23598291 2 17988077782146509511 238 59 17903031725890013261 25 1 18408605880854818668 2748010 2 18121491363171642348 3071541 250 18195540185731853118 350125 39 17905052799691291264 53812653 166 18341049709149004368 63268167 104 18411417293659254531 7364860 26 18413107247310412598 77492 1 17703786986242793891 7832392 63 18342460343723103927 81228 2 17329143572749270466 8272917 22 18341052922201305709 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 308.69 5.25 3.14 0.83 3.85 0.16 0.01 0.71 0.04 -2.52 -0.01 0.75 0.12 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 655.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 0.14 12 -0.15 13 -0.15 14 0.14 15 0.14 17 0.15 18 0.15 19 0.15 26 0.15 27 0.15 3 -0.14 5 -0.15 6 -0.14 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 3 1 10 11 hydrophobe 5 2 4 6 9 12 rings 7 2 3 4 5 7 8 13 rings 15 0 0 0 0 0 0 0 1 1