44202091 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 7 6 6 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 3 6 7 4 25 26 8 27 28 7 8 9 10 29 30 31 11 13 16 17 12 32 14 18 15 33 15 19 34 20 35 21 36 22 37 23 38 24 39 24 40 23 41 42 43 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 43 -0.5341 2.2709 2.7193 1.6436 -0.0664 3.3054 0.9452 0.2803 -1.4383 3.7316 -1.705 -3.0088 -2.469 -4.0568 -3.7702 4.7779 3.0809 -3.2953 -5.3606 5.1736 3.4764 -4.5965 -5.6272 4.5228 3.6462 2.924 1.561 1.9071 4.1719 2.944 0.7702 -0.8972 -2.2784 -4.5601 5.2941 2.2675 -2.5055 -6.1816 5.9884 2.9704 -4.8048 -6.6399 4.8309 -3.1771 -1.2858 -2.2462 -3.2993 -1.4542 -0.5532 -0.8897 -2.6712 -0.927 0.6572 0.383 0.9009 -1.7359 0.0783 -1.2378 0.5611 1.8762 2.2171 0.5962 1.684 2.999 2.7152 1.9063 2.9029 -2.7419 -1.7151 -3.9701 -3.9003 -1.197 -0.2511 -0.0374 1.0125 -2.7578 -1.8876 -0.3822 1.9683 2.8675 -0.0181 1.6092 3.9484 3.735 2.2947 3.7773 -1.5078 0.7276 -0.279 -0.5138 0.0658 1.4428 0.746 -0.7378 0.1402 0.6594 -0.2588 -0.1927 0.6097 0.2848 0.682 -0.2579 0.8499 -0.5899 0.351 -0.9849 0.123 -0.5173 -0.0479 -0.7944 0.0316 -1.2169 0.3493 -1.3909 1.6422 2.435 1.3954 -0.6305 0.9288 1.0531 -0.4152 1.5644 -0.9601 0.7147 -1.6991 0.2719 -0.8277 0.0083 -1.3603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2786B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.942 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18268446637960419534 10670039 82 18266459991656966964 10763959 59 18337957779594334518 10871710 139 17979352285021879734 11595378 159 16298382405740766877 11720765 8 17988374676778720228 12173636 292 18125148596871022638 12403259 118 18336530694873777714 12596602 18 16660642977437716929 12633257 1 17968923198478878992 12769317 202 18341607088371795104 12788726 201 17836069440450065726 12895837 130 17902239141722266612 12925494 130 18337951187094634425 14251764 38 18265052436179481065 14251764 75 18338245984447882992 14341114 328 17385438856096972704 14468879 13 18334018319309607899 1454969 45 18269555108726970319 14790565 3 18338240491110423012 14848178 5 10015594878204896480 14950920 106 17313369158782988066 15082195 135 18270095965019760205 15142526 21 17749952292569638776 151778 21 18411414003788217160 15342168 16 18411415107526104311 15575132 122 18337391672728882175 15961568 22 18113902654165813381 16760501 71 18336272267182440889 17868525 174 17899118443895301818 20465049 17 18410586072007164830 20567600 9 18270128915703373636 21033648 29 18271239547022779944 21315764 268 17970341517313771973 21475661 188 18262231102036968859 21641784 216 17912907672533140807 21756936 100 18268986665167083364 21859007 373 16879339001773320125 21860390 5 17912640211780950582 21864079 5 18338226193596356624 23227448 37 18410569587679972631 23559900 14 18198336252238358331 245318 6 17677912303318314540 26353 1 16694733099138843182 2637199 183 18262523705907037296 2838139 119 18408879650792192588 3298306 158 18343863333365848788 345986 75 12396585087718958775 397830 11 18189635877944064417 474 4 18340483366071250939 5081480 168 17769691657113343006 5104073 3 18115034004923685817 7808743 9 18194401315281998952 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.06 12.32 4.1 1.04 3.73 0.46 0.01 -11.42 -0.26 -1.84 -1.31 -0.6 0.23 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 9 48 40 15 33 3 44 46 21 32 34 11 42 39 25 29 47 4 2 43 23 6 20 49 31 13 19 30 35 28 24 37 38 45 41 22 17 8 27 36 7 14 18 5 10 12 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 -0.14 11 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.01 6 0.51 7 -0.05 8 0.49 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 6 10 16 17 20 21 24 rings 6 12 14 18 19 22 23 rings 6 2 3 4 5 7 8 rings 6 9 11 12 13 14 15 rings 24 0 0 0 0 0 0 0 1 2