45589299 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 16 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 11 10 10 11 12 5 9 13 8 9 24 25 8 9 10 11 14 15 16 17 18 26 19 27 20 28 21 29 22 30 22 31 23 32 23 33 34 35 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 31 32 33 34 35 1.4289 1.6145 2.0142 -2.1259 -1.3866 -1.9371 -0.0944 -0.1502 -1.381 1.2641 1.1854 3.445 -3.5198 4.1427 4.142 -4.2504 -4.1811 5.5376 5.5367 -5.6424 -5.573 6.2345 -6.3037 -1.3667 -2.9386 3.6425 3.6526 -3.7536 -3.6278 6.0815 6.0801 -6.2113 -6.0882 7.3205 -7.3874 2.8498 -2.3054 0.0703 0.031 1.1747 -2.3576 -0.6919 0.6931 -1.1294 -1.1376 1.2174 0.0627 0.1195 -0.9783 1.096 -0.458 0.7868 -0.9859 1.0885 -0.3683 0.8765 0.0474 0.2988 -3.1977 -2.5171 -1.7788 1.8828 -0.9724 1.2393 -1.7915 1.8831 -0.8158 1.3954 0.0404 0.369 -0.0887 -0.0113 -0.0064 -0.0008 0.0165 -0.0433 -0.0227 0.0069 -0.0245 -0.0313 0.0031 0.0073 0.0057 -0.6054 0.6333 1.0441 -1.0253 -0.592 0.6467 1.0515 -1.0179 0.0341 0.0204 -0.0551 -0.0724 -1.1404 1.1935 1.8632 -1.8447 -1.0765 1.1498 1.8613 -1.821 0.0465 0.0263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02B7A33300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187359978467260224 10906281 52 18200050502455712564 11089746 13 17346878961572131920 11646440 116 18342746220999244905 12011746 2 18410292488715806396 12166972 35 18131632318002977857 12236239 1 17489869332695382505 12403259 415 18335693944839453573 12507557 5 18409169930968948209 12516196 113 18272368676380804448 12838862 33 18339343233223245760 13140716 1 18194684988791348473 13402501 40 18335419062621386669 13533116 47 17274826814244091318 13862211 1 18411696569528397942 14170010 4 18413387657014064025 15081414 286 18341901774894904356 15099037 51 18410291423679993997 15131766 46 14259627389228840546 15196674 1 18339923835223078838 15788980 27 18260830414306745287 1601671 61 18409164420145858764 18785283 64 18115876380416510485 19141452 34 18201438120684974198 19489759 90 17022621966535482785 200 152 17989203729287422993 21033648 29 18338218419627072825 21033650 10 16083067165402775660 21236236 1 18271246006738125225 21267235 1 18411990131022965086 21279426 13 18265614269092732852 21641784 216 18188791443680478764 21709351 56 18337102466963980735 21792934 111 18267289968179978328 23402539 116 15841550765018101993 23536379 177 15841555158368615007 23559900 14 18272082846528665560 23569914 152 16903545681601554325 23569943 247 17700708267422874406 23845131 108 17405155019539970912 3004659 81 18114184129832996412 3178227 256 18335433373958566257 335352 9 18411138056413116510 34797466 226 15769779087079916112 34934 24 18410285913221499094 3545911 37 18410294709214080134 4072396 5 18335408050879062930 4340502 62 16950282888503850194 4463277 17 18410294704966566124 5104073 3 18267861868945289786 542803 24 16917350333492610795 59755656 215 18337393743267615982 7495541 125 16732990863566442100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.39 15.05 1.96 0.87 2.72 0.28 -0.01 0.8 -0.32 -1.03 0.09 0.61 0.06 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.478 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2010.07.01 0.6 Diverse Conformer ID List 6 2010.07.01 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.38 10 0.72 11 0.53 12 0.12 13 -0.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.24 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.59 5 -0.71 6 -0.88 7 -0.09 8 0.2 9 -0.07 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 9 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 3 7 8 10 11 rings 5 4 5 7 8 9 rings 6 12 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 23 0 0 0 0 0 0 0 1 4