181511 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 8 8 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 11 29 15 30 4 5 17 18 6 19 20 7 10 8 9 11 21 12 22 13 23 14 24 16 15 25 15 26 16 27 28 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 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 -4.8518 5.9004 -0.5096 0.3532 -1.9879 1.8193 -2.7371 2.4377 2.5723 -2.5699 -4.1033 3.8093 3.9438 -3.936 4.5624 -4.7028 -0.3193 -0.2005 0.0447 0.1436 -2.2726 1.8614 2.1017 -1.9804 4.279 4.525 -4.4028 -5.7662 -5.7737 6.1584 1.9307 0.1896 -0.1792 -0.0888 -0.2745 -0.0152 0.8872 1.2245 -1.1864 -1.5223 0.7987 1.293 -1.1178 -1.6109 0.1218 -0.4502 0.6921 -1.0469 0.7847 -0.9513 1.8618 2.144 -2.1585 -2.4314 2.265 -2.0336 -2.5834 -0.5329 1.6833 1.1236 -0.118 0.3564 0.6396 -0.6348 0.3509 -0.3724 0.2499 -0.2107 -0.2895 0.1923 -0.0166 0.0338 -0.0448 -0.0742 0.1168 -0.1788 1.2809 1.2381 -1.2256 -1.2822 0.3738 -0.2712 -0.4116 0.2699 0.1586 0.0195 -0.201 -0.3868 -0.3049 0.4416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002C50700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.7509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18407759223090461829 10366900 7 14189573035565537766 11315181 36 18113900497907003180 11370993 70 18412262843670910143 117890 112 18343019952192033985 12107183 9 17761492491446510530 12500047 106 18341609338913688931 12507557 5 18202002148443149736 128620 24 15698005136475724405 13167823 11 18409728482195551611 13675066 3 17894640235903477729 14004511 7 17967818245175024211 15196674 1 18410857663456934174 15375358 24 18412830183012089358 15788980 27 18407762551115018922 17834072 33 18410857702517847852 18186145 218 17676483960419517875 19489759 90 18411979174176264715 200 152 18131913771256457355 20279233 1 18341341045101887006 20300324 65 18343018917774542699 20645477 56 18408606933807744733 20645477 70 18201442428658796846 21065198 57 18410294726446553934 21267235 1 18337963366898439019 21709351 56 18410852191990508916 22485316 2 18409729551774049746 23402539 116 18410851062345615893 23402655 69 18411420609431886406 23557571 272 18343026601033373821 23559900 14 18272370815654338902 26918003 58 18412262852471269730 300161 21 18411413994855241843 351380 180 18411136935221105424 3545911 37 18412829083589761993 42 15 18333732424880094814 4214541 1 18410293609987152565 5104073 3 18410013238532136331 542803 24 17603308158840230948 573450 72 18334568049390751459 633830 44 17385729109691313467 67856867 119 18264488558470867308 69090 78 18408885152619145707 7495541 125 17488742422986110907 77779 3 18410576201417976863 9709674 26 18411709797933263375 9971528 1 17894631461559696452 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 12.36 1.59 0.7 2.97 0.09 0 1.32 0.31 -1.06 -0.04 0.02 -0.02 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 677.929 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 11 3 7 4 9 8 6 1 5 10 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 0.14 30 0.45 4 0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 donor 6 5 7 10 11 14 16 rings 6 6 8 9 12 13 15 rings 16 0 0 0 0 0 0 0 1 18