11776794 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 6 37 16 4 6 8 12 5 7 19 10 13 20 9 21 9 22 23 11 24 25 26 27 11 14 28 29 30 31 32 15 33 34 16 17 16 35 36 18 38 39 40 41 42 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 6 8 12 1 1 4 3 7 5 19 2 1 5 4 10 13 20 1 1 6 1 9 3 21 2 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 4.4512 -4.1289 2.0473 1.2618 -0.1132 3.3609 2.2681 1.2507 3.6252 -0.9386 -0.1784 2.3175 -0.8097 -2.256 -2.2594 -2.9692 -3.1398 -3.7895 1.0811 0.0114 3.232 2.0516 2.2719 1.1869 1.7617 4.3612 4.0279 -0.7047 -0.1344 2.9242 2.8599 1.3995 -0.2991 -0.7555 -2.3614 -2.7418 5.2423 -2.59 -3.9188 -4.4342 -3.0407 -4.4095 -1.0509 1.0513 -0.5602 0.7258 0.7801 -0.2455 1.8373 -1.7307 1.2368 -0.4573 -1.7849 -0.8045 2.0984 -0.39 2.0807 0.9291 -1.5497 -2.1657 0.761 0.7598 -0.3702 2.7487 2.1007 -1.6359 -2.6811 1.3627 1.7454 -2.5719 -2.1302 -0.0113 -1.746 -0.872 2.9406 2.2691 1.9807 3.0153 -0.7262 -2.3179 -1.2307 -2.9997 -2.554 -1.4387 0.2543 0.5397 -0.0832 0.2294 -0.4502 0.6588 -0.0671 0.501 0.3392 -0.0604 -0.0686 -1.588 -0.0879 0.244 -0.5158 0.1461 0.615 -0.6063 1.3179 -1.5404 1.7414 0.4995 -1.1307 1.5933 0.3048 -0.463 1.2223 0.4763 -1.1092 -2.0362 -1.7334 -2.1778 -0.5693 0.996 -1.6017 -0.2096 0.7172 1.1665 1.3182 -0.3105 -1.3049 -1.1417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3B31A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.0446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852140203273296 10616163 171 18410855451812891107 10922523 26 18272935998832180502 10967382 1 18337671893216491489 11132069 177 18411702075797654425 11806522 49 18194959871362693591 12251169 10 18336828593747256169 12382932 28 18412265029935364233 12403259 226 18411973689482208056 12500047 106 18044649811163484877 12596599 1 17987819456742882579 12633257 1 18339643334755662385 13140716 1 18409736170519165249 13221675 6 18335987463062185011 13296908 3 18272093798531622935 13581323 91 18335416902642947470 13583140 156 15123512497333603475 14223421 5 18410854330599287750 15196674 1 18410572911594367000 15219456 202 18202570570395545284 15442244 35 18409164407350731722 15536298 74 18341896311606514728 15775835 57 18409170991182084184 16945 1 18265616481159216893 17357779 13 18265032804120796151 17804303 29 18410016515876986388 18186145 218 18343309136734988312 200 152 18200019768276404039 20261772 1 18410303514345189891 20510252 161 18341895229021724321 21267235 1 18409456903282381475 21501502 16 18410013272881532164 221490 88 18409454691416155762 2334 1 18337676441824364685 23388829 49 18195244649263862727 23402539 116 18340196475156779598 23463225 33 18334857246576228680 23557571 272 18201445795601549919 23559900 14 18270116799964394726 2748010 2 18410857680816320461 2871803 45 18335129938613928847 3286 77 18335133232869545790 335352 9 18337671893200615556 34934 24 18335697218168431265 474 4 16590009358648550036 5104073 3 18411416228528445528 53812653 166 18339921520024638440 69090 78 18340763759053819429 7097593 13 17753594763912567210 7364860 26 18123750855324969802 84936 31 16558198085773939070 8809292 202 18261116252906964323 9709674 26 18411704283231801767 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 358.69 7.12 2.43 0.89 0.04 0.25 0.21 -1 -0.72 1.2 0.14 -0.22 -0.17 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 759.007 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 10 -0.28 11 0.14 14 -0.12 15 0.06 16 0.49 17 0.14 2 -0.57 37 0.4 5 0.14 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 5 3 4 6 7 9 rings 6 3 4 5 8 10 11 rings 6 5 10 13 14 15 16 rings 18 4 4 0 0 0 0 0 1 8