36558 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 6 13 13 8 10 11 13 14 35 20 7 8 21 9 22 23 24 25 10 26 27 28 29 12 30 31 32 33 34 15 16 17 36 18 37 19 38 19 39 20 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 1 7 8 21 3 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 -1.3372 -0.23 -4.0316 0.8154 7.1284 -2.6028 -3.6959 -2.7014 -5.0643 -5.083 -4.0937 -5.4227 -0.2322 2.1321 3.0478 2.4821 4.3473 3.7818 4.7143 6.0458 -2.7073 -3.5065 -3.6677 -2.4583 -1.9513 -5.3238 -5.826 -6.0801 -4.972 -3.9267 -3.3025 -5.6873 -6.2422 -5.3549 0.6173 2.7722 1.8168 5.0629 4.0543 1.5991 0.2341 -0.9568 1.1351 -1.3006 1.0291 1.9403 -0.3762 1.2924 -0.1196 -2.3156 -2.9752 0.9161 0.6262 0.9649 -0.2008 0.4633 -0.7022 -0.3702 -0.8833 0.9816 2.1513 2.9117 -0.3399 -1.0315 1.2512 1.9087 -0.5189 -0.066 -2.3336 -2.9211 -2.854 -2.5958 -4.051 1.7359 1.6134 -0.5013 0.7313 -1.351 0.1131 1.5764 0.0506 -0.3146 0.0431 0.4292 -0.1203 -0.1715 0.0447 -0.5439 -0.4872 -0.1603 0.5588 -0.2396 -1.2233 0.816 -1.1496 0.8896 -0.0933 -0.018 1.5218 -1.1808 0.3874 -1.2428 0.2851 1.1103 -0.4462 -0.3335 -1.6349 -1.5715 -0.0277 0.8957 -0.7781 -0.358 -1.111 -2.0503 1.6123 -1.9233 1.7189 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008ECE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.1081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334862761525519484 11046707 91 18342739645926248313 11315181 36 18201721738602569216 11524674 6 17203605982861821095 11545043 162 17989202650833764267 11796584 16 18343302522501365206 11809386 21 18335417985117553331 12236239 1 18334577941053725436 12616971 3 18114194024567643556 12760667 363 18270397313185260495 12969540 114 15068337938657294321 13167823 11 18334576853873111493 13288520 33 18413107247289261625 13785724 45 9364864323507671132 14211702 104 18272661116905297158 14251751 18 18272368702350847418 14251764 30 17900550274829820323 14386348 63 17060339612860881389 14576447 43 18187079572815872434 14848160 23 17989485212901398082 15183329 4 17894343367495225654 15880784 105 18343303686616798976 17834072 33 18333735719347085124 17844677 252 18273498987293173289 17857418 61 18334574625154356450 18186145 218 15864072095717513513 18681886 176 18409444813297180816 193927 3 17704081715056219293 19489759 90 17846777361023170185 200 152 18186524284899653184 20028762 73 18408319961579513066 20374829 77 18342175587707636885 20645477 70 15430312478391080088 21054139 6 18260545632733276706 21267235 1 18408044035536258531 21623969 137 16702304551003208078 21709351 56 17821446846196003452 220451 1 18335144146386622304 23035841 295 18411982429487168545 23402539 116 17894633625827808252 23402655 69 17677049044856043676 23557571 272 17774158985848179712 23559900 14 18270671078184160609 25122255 55 18130518439772835190 26918003 58 17489586740499855800 270888 7 8574174742801444639 29717793 49 18261117336019405740 3004659 81 18187359947906376282 314173 85 16128661838000565040 351380 3 18410574032728933519 397830 11 17916851535227131970 4214541 1 18410573972657322685 439807 62 18261675986706048707 5104073 3 17988647436322496561 559249 180 18410009914807755583 59755656 520 15647060356441117001 633830 44 16732704917761001809 67856867 119 18336266842396302236 7495541 125 17989486351210474936 7970288 3 18051970609307148663 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.91 16.1 2.17 0.98 9.7 1.24 -0.04 8.24 1.96 -4.09 0.2 0.61 -0.09 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 797.409 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 21 8 29 25 56 15 42 14 57 40 54 12 27 18 19 6 20 30 23 16 10 28 45 2 53 31 17 59 58 44 13 36 38 51 7 52 34 9 3 47 49 4 41 5 50 37 24 33 48 11 26 43 55 39 60 22 35 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.43 10 0.27 11 0.27 13 0.78 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.07 2 -0.57 20 0.48 3 -0.81 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 5 -0.56 6 0.28 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 14 15 16 17 18 19 rings 6 3 6 7 8 9 10 rings 20 1 0 1 0 0 0 0 1 2