2815701 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 16 8 8 8 7 7 7 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 1 1 1 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 21 21 21 22 22 22 23 23 23 2 3 6 8 20 9 21 22 20 26 10 20 33 11 12 14 15 16 17 18 24 19 25 18 19 23 16 27 17 28 29 30 31 32 34 35 36 37 38 39 40 41 42 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 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 34 35 36 37 38 39 40 41 42 2.8308 3.5889 2.5934 0.204 -6.0637 1.3241 -0.9141 3.5919 -4.7658 -2.2156 3.4146 4.3769 4.807 -4.4575 -3.7901 -3.1737 -2.5062 4.0221 4.9844 0.1713 -7.2114 -6.2684 5.4571 2.8056 4.5232 1.2246 -5.1903 -4.0012 -2.9431 -1.8079 3.8772 5.5941 -0.7647 -7.1446 -7.3032 -8.1406 -6.2479 -7.2402 -5.5088 5.5569 4.8633 6.4526 1.909 2.9341 2.0465 0.5625 -0.907 1.6955 1.1129 0.3599 -0.3975 0.6024 -0.6693 0.1508 -2.1164 0.2506 -0.5424 0.7542 -0.0389 -1.9074 -1.0872 1.0639 -0.2719 -2.0643 -3.44 -0.5322 0.9366 2.1202 0.3695 -1.0312 1.2551 -0.1877 -2.701 -1.238 1.5716 0.8204 -0.5709 -0.5574 -1.7792 -2.5309 -2.8335 -3.6553 -4.2508 -3.451 -0.3718 0.3332 -1.8021 -1.2746 -0.1413 0.4174 0.7002 -0.1094 0.0707 0.4875 -1.0343 1.0246 0.3087 1.2668 -0.9156 1.4765 -0.7057 -0.825 1.2336 -0.1574 0.4752 -0.9898 0.5325 -1.9232 1.7604 1.3481 2.0598 -1.8626 2.4127 -1.516 -1.5532 2.1206 1.5955 0.4174 1.5246 -0.0306 -2.0468 -0.7933 -0.81 1.6018 0.0968 0.0778 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AF6D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.5343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16629691626151907710 10498660 4 9367044685097679158 10670039 82 13768196160613328039 10912923 1 18059586822977424409 11954058 11 18412267199400309542 12107183 9 18054800485389383361 12236239 1 18343302596095902097 12596602 18 17632857503761800234 12616971 3 18272928341137548583 12839892 36 17489870423358775959 13073987 5 18343866640939417241 13533116 47 18410856585478353736 13551218 46 18342175553395728663 13782708 43 18113619019453392619 13911852 28 18191866726168657794 13914758 101 18409729522680008473 13955234 65 18339922744396916280 1420 369 18341333305855493778 14211702 104 18337396066808324571 14251740 57 17846225410565390430 14347332 77 18411699877202030405 14565420 104 17914885681467768496 15183329 4 14923945618022587199 15188451 53 18130500847328015763 15210252 30 9511165357831760070 15250474 111 17916011546476477639 15419008 42 17842276965794831269 15475509 8 16443346421626063309 16992610 120 18055634169978471016 17349148 13 18272098192430729751 17844677 252 17894630357658623509 17857418 61 18272370888789803395 1813 80 18334019358945206132 1979834 28 17203613649014629334 20028762 73 18272651216747470262 20645477 70 18187080672216769164 21315764 119 14490464245002999682 21344244 78 18059565889407323888 220451 1 18270411606530109261 22061861 79 17894909646512356191 2215653 11 16950563289970559035 22849339 104 15285654226165508465 2303208 19 16877954866751563481 23081809 10 18270967942455453725 23559900 14 16081379578088797204 270888 7 10014994571122209618 29717793 49 18113616802896658077 3004659 81 18272661159358578117 3411729 13 16199010898839101360 3472631 163 8285904796688319178 34797466 226 16081658875907478989 3680242 22 18343305859749353215 3886686 26 16837995057237560547 393628 194 9870303234426953962 397830 11 11455602249664556423 4072396 5 17346883347182315837 46194498 28 17312822710231217324 465052 167 18411422799818072550 5104073 3 17775293793927852267 531348 171 18409726241409013781 559249 180 18341612556534867993 5718773 13 18117270368673180730 6025842 7 18261115235754524388 7970288 3 18265612083509143778 8988823 20 18410855499036510380 960060 61 17240773882226723734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.63 17.29 2.72 1.32 17.81 0.67 -0.06 11.82 2.08 -4.97 -0.16 -0.08 -0.12 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 43 38 18 39 9 16 42 17 26 6 29 30 46 13 12 32 33 21 23 25 44 10 14 11 36 31 7 27 34 22 2 24 8 40 15 4 19 28 41 5 3 45 35 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.45 10 0.12 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.87 21 0.37 22 0.37 23 0.14 24 0.15 25 0.15 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.37 4 -0.57 5 -0.84 6 -0.79 7 -0.55 8 -0.01 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 6 8 11 12 13 18 19 rings 6 9 10 14 15 16 17 rings 23 0 0 0 0 0 0 0 1 3