11954193 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 43 8 8 8 8 8 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 24 24 24 25 25 7 12 10 11 6 34 16 17 23 43 7 9 10 8 26 11 14 12 19 27 28 18 20 14 15 16 29 17 30 31 18 22 32 33 21 35 23 36 23 37 24 25 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 6 3 7 9 10 1 1 7 1 8 6 26 2 1 17 4 15 22 32 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 43 -1.7355 -0.7328 -3.2262 3.8144 -4.7733 -2.3481 -1.2822 0.0779 -3.0776 -1.7293 0.2731 -2.6931 2.3812 1.155 3.6415 2.5472 4.5942 1.5105 -4.0372 -3.244 -4.6008 5.6252 -4.2077 5.2359 6.8317 -1.1739 -2.5001 -1.291 1.0265 3.9398 3.5499 5.0766 1.6566 -2.7124 -4.3552 -2.929 -5.3552 4.3009 5.1088 5.9975 7.5761 7.1006 -4.3897 0.2869 -1.6496 -2.4425 -0.2498 3.4019 -1.6012 -1.0194 -0.8714 -0.3557 -2.386 -1.1797 0.6633 -0.2132 -0.3852 0.3365 -0.501 -0.0416 -0.9731 -0.1312 1.9286 1.144 1.0047 2.1671 2.0971 0.9704 -1.6534 -2.678 -3.3286 -0.1317 -0.134 1.4187 -1.0045 -1.1883 -3.2033 -0.9219 2.7079 1.3392 2.5718 1.7068 2.8834 1.7354 0.1756 3.9835 -1.6921 1.573 -1.0293 1.0657 0.3693 -0.2859 -1.2366 -0.5943 0.0724 0.8631 0.768 -0.7859 -0.7385 -1.355 -1.2866 0.6055 -0.1416 1.3851 1.0452 -0.718 1.14 0.116 0.2625 1.0671 -0.469 -2.1267 1.5862 0.5069 -2.4029 -2.2283 -1.4295 -0.3648 2.4383 -1.35 1.716 -1.4039 1.8981 0.7522 2.082 1.1148 -0.2752 -1.157 -0.3094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6681100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.048 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17703801314570562035 10291535 26 17775292659360381056 105312 117 17561083613767101220 11101153 10 17982164831602794660 11315181 36 17895754136120166390 11370993 144 18335420136774654254 11405975 8 18411415077815248046 11578080 2 17916606266086527503 12107183 9 18120645830441012066 12390115 104 18336272262158998833 12403259 118 17022628542040976725 12422481 6 17023455336029760864 12596602 18 15863787314159544168 12633257 1 15358280215843423057 12788726 201 18338782533791191167 12892183 10 17532099306533250865 13140716 1 16879364517461426318 13544653 18 11530778006480067359 13944108 23 17335621912836856473 13965767 371 17536600608153242621 14142880 1 18187081742000969981 14251764 38 18195244640664262064 14341114 328 17386304132935142517 14713325 29 18131354145908825943 14739800 52 18339342137806236536 14848178 5 8502651511002906016 15183329 4 17060343990139398716 15188451 53 8286200518203386568 15209294 21 18259703384754925415 15238133 3 18188221944001761148 15484559 13 14321097479757766352 15510800 12 11530772474573500473 15880784 105 8862940581015098038 17844677 252 18199752604241402276 17857418 61 11527958833350450116 17980427 23 18115030822104908860 18769570 83 18412541007850178744 19862831 5 14261345843095972583 20645477 56 18201725063097049555 20775438 99 9793989370727185565 20775530 9 11389518237322925641 21623969 137 13262388974130123408 21756936 100 18408603656030058766 22393880 68 12319451048173685617 23198884 109 17775006782158054013 23227448 37 18343020021143703633 23379529 103 10734147756124024541 23569914 2 17483909979536915512 25122255 55 10665222627594814568 2838139 119 18131062710744758564 2916195 48 18413389834551868704 3472631 163 18341610386954456581 392239 28 17605862376287048497 463206 1 9222354422255257125 5104073 3 18040988545354899634 5718773 13 11314612951335014977 57724786 102 17702959010541630968 7226269 152 18410575076675154768 76465 3 9006763302754686923 7808743 9 18413105031175983249 7970288 3 8934411031328163537 79837 15 17750239265189449850 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 12.69 2.47 1.45 14.97 1.02 -0.03 9.43 1.52 -3.41 0.43 -0.07 -0.23 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.999 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.36 10 0.28 11 0.08 12 0.08 13 -0.14 14 -0.15 15 0.14 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.14 25 -0.3 29 0.15 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 42 0.15 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 1 6 7 9 12 rings 5 4 13 15 16 17 rings 6 2 6 7 8 10 11 rings 6 8 11 13 14 16 18 rings 6 9 12 19 20 21 23 rings 25 3 3 0 0 0 0 0 1 3