4980 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 10 31 7 13 14 8 9 21 5 7 16 17 6 9 8 10 18 19 11 20 12 15 22 15 23 24 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 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 31 0.0733 -3.7096 1.7557 -1.4413 -0.0537 1.0159 -2.3487 2.1393 0.4319 1.1364 3.3824 2.3735 -4.5283 -3.7048 3.478 -1.8588 -1.4173 -2.3721 -1.9084 -0.0438 2.3637 4.2427 2.4793 -4.5529 -4.1554 -5.5659 -4.729 -3.1219 -3.3422 4.4294 -0.7471 2.1475 -0.077 -2.1663 -0.6171 -0.9731 -0.0726 -0.458 -0.8467 -2.2527 1.3312 -0.285 1.9071 0.1091 1.1443 1.1096 -1.4127 0.2671 -1.414 0.2765 -3.2175 -2.9563 -0.9051 2.9892 -0.8104 0.9216 0.3321 1.5145 1.9504 0.9622 1.5779 1.6878 0.4386 -0.0794 -0.0448 0.7946 0.4345 0.1703 -0.4417 -0.1275 0.294 0.1558 -0.4401 -0.155 -1.2784 0.7274 -0.4482 1.4282 1.4361 -0.9817 -1.1298 0.4037 -0.2107 -0.6684 -0.1695 -1.8741 -1.9127 -1.0059 0.8608 0.2677 1.7433 -0.6871 0.2074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000137400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.3243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410297999417244984 10980938 120 18410572864291691387 11471102 20 18409165506614283748 11543360 7 16199871773003131512 116883 192 17697043539194641286 12654215 9 18335138704620827580 12730499 353 18259704497979981027 13380535 76 18335702779629113154 13705890 14 15554454010950253780 14251717 144 18411414007951231351 14576447 43 18130213943787047263 14911166 2 18411147948065774910 15279308 100 18192438682636350084 15442244 35 18052543170784402849 15775835 57 18411139168730583239 16945 1 18339378426047963346 18186145 218 18408328782523629199 18219364 16 18260840336071563441 20233049 118 18187081771644079060 20606313 2 18409727361272020662 20645477 70 18410852119161051183 21524375 3 18261951963375144523 21639500 275 18410002256596100327 22289505 5 18263629685581741549 231179 274 17676196979278974613 23402539 116 18272085015898333750 23402655 69 18413103944728423629 23419403 2 17616483490954405698 23493267 7 17531819077023313488 23557571 272 17095249120681791791 23559900 14 18198637712768873404 23598291 2 17987235539191671391 238 59 17829004884999141517 25 1 18407762546809579987 2748010 2 18051712219594037106 3060560 45 18413384341225478446 4072396 5 18262783117515409874 528886 8 18411419552901684170 63268167 104 18341620329660828369 77492 1 17775291530142671499 84936 182 18059291071139233448 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.86 6.98 2.16 0.87 6.67 0.16 -0.09 -2.03 -2 -1.29 0.25 0.65 -0.05 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 621.652 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 7 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 0.27 14 0.27 15 -0.15 2 -0.81 20 0.15 21 0.27 22 0.15 23 0.15 3 0.03 30 0.15 31 0.45 4 0.18 5 -0.18 7 0.27 8 -0.15 9 -0.3 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 6 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 5 6 8 9 rings 6 6 8 10 11 12 15 rings 15 0 0 0 0 0 0 0 1 9