49712030 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 21 21 22 14 6 7 25 9 11 27 10 14 28 9 13 12 14 8 15 12 16 10 23 24 13 17 26 18 19 29 20 30 21 31 22 32 20 33 34 22 35 36 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 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 0.4173 2.9357 -2.9202 -0.0628 -3.0919 2.0342 4.0526 3.8476 -2.4587 -1.3546 -3.9175 2.5701 -4.0058 0.7726 5.2167 4.8521 -4.7255 -4.9506 6.1994 6.022 -5.6602 -5.7725 -1.335 -1.5224 2.8036 2.1152 -2.5865 0.2391 5.3555 4.7269 -4.6366 -5.0456 7.1158 6.8003 -6.3115 -6.5087 -2.075 -0.7477 0.0593 -1.2545 -1.2249 -0.7082 -0.0083 0.517 -1.0399 -1.8883 0.6211 0.067 -0.1987 -1.3782 0.2333 1.3235 1.7416 0.1025 1.0357 1.5734 2.0265 1.2228 -2.8545 -2.0747 -1.2466 0.301 0.3998 -0.6783 -0.1847 1.7491 2.3637 -0.5157 1.2428 2.1946 2.8901 1.4697 -0.9964 -1.0183 1.363 1.1186 -0.443 0.0114 -0.7004 0.5773 0.6937 1.2551 0.6079 1.0138 -0.5139 -0.0125 -1.4385 1.1482 0.804 -1.5095 -0.8517 0.4216 -0.1968 -1.3338 0.7399 2.3211 -1.8875 1.9667 2.2551 1.8972 -2.4298 2.1397 1.6873 -2.3965 -1.3984 0.8569 -0.0868 -2.0944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F68B9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.4624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.945 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16008755705824977429 10319688 45 17610074725403174355 10319926 262 13696151726945629043 10498660 4 18343865510961578569 105312 117 18410858788760088638 10763959 59 18409171030559944204 10928967 22 10951763041357967877 11089746 13 18343297085605369114 11796584 16 10663283080598341168 12596602 18 14996286924293544469 12633257 1 17023183859362499222 12892183 10 14345788314882259235 13103583 49 12685091454210859031 13690498 29 16772936143316891719 14123256 34 10735876200722787292 1420 369 10231751193440207361 14216079 64 9943801184728568521 14251764 30 10159699105265711164 14341114 176 13839982210007899542 14528608 73 17989201542684813237 14950920 106 13767935632439935685 15003188 100 18059850722620957544 15183329 4 17346602945577981876 15188451 53 11602835613951744449 15238133 3 17676772058916462972 15348495 7 13262685849851852412 16993427 108 14781833891031753337 16994733 274 17968931965499705677 17780758 139 11674873390678005911 17870717 6 15410890744005924245 1813 80 10663816403530303827 190975 80 8358247121620230372 193927 3 10807929384177241027 20281389 69 18040716982724935504 21033648 29 18113627784690164802 21054139 6 13901917696048549980 21298829 104 18262234409837981997 21307412 95 14045441360086439029 21401589 2 18113626668641986643 21403212 168 11170181027169750887 21623969 137 11891327665080433168 21637258 2 11672060835132648779 21774942 28 17988642926976276048 22393880 68 17489297607617620215 22950370 63 9151172086178998482 229767 44 11819290957231765065 23198884 109 18060420197061847869 23402539 116 14333143969933767626 23522609 53 10518864598685715370 23559900 14 15194988488348692267 270888 7 18260827047606643357 2748736 6 18187361021580122525 2767999 5 18187359930642228021 2838139 119 18413101740909118680 3004659 81 14476956779184138939 312425 54 12107782982711565981 312425 83 17344358743978408677 351380 3 11600004357960472973 3862424 121 15336833250145238365 4259306 186 13758355557493513943 5104073 3 17530684290444286987 543368 44 18411978041027903349 5924683 9 14851900200533266889 59682541 52 17417530198702282278 636775 8 7853033692770302712 7495541 125 9367348116068773146 7970288 3 11599996657290333645 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.96 16.98 1.92 1.44 3.15 0.1 0.13 -12.14 3.64 -1.18 -0.22 -0.09 -0.02 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 30 16 12 50 31 45 11 38 46 39 42 37 47 29 32 48 40 49 8 43 34 51 33 52 20 15 3 24 36 13 2 22 18 14 27 23 4 41 26 28 35 7 21 6 44 25 9 17 5 10 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.48 11 -0.15 12 -0.15 13 0.23 14 0.71 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 25 0.27 26 0.15 27 0.27 28 0.37 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 5 -0.57 6 -0.24 7 -0.15 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 donor 3 3 5 9 cation 5 2 6 7 8 12 rings 5 3 5 9 11 13 rings 6 11 13 17 18 21 22 rings 6 7 8 15 16 19 20 rings 22 0 0 0 0 0 0 0 1 11