44370379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 5 8 10 24 10 5 6 16 7 12 8 10 13 9 14 15 17 18 11 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 7 12 3 1 6 4 8 10 13 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 -0.1942 3.5852 2.0283 -0.009 -0.956 1.332 -2.2867 1.4119 -2.9564 2.317 -4.2722 -1.1089 1.5114 -2.1442 -2.962 -0.165 1.5439 2.2204 -3.1419 -2.3095 -4.1161 -4.7368 -4.9733 4.248 -2.2745 0.3426 1.9123 0.3442 -0.7624 -0.2359 -0.4796 -1.4814 0.7673 0.8014 1.0659 -0.9233 -0.4661 -0.3456 -1.3355 1.0734 -1.2436 -2.149 0.6306 1.6447 1.2454 1.9588 0.2324 1.0097 -0.2041 0.1287 -0.4261 0.2651 0.4671 0.4232 -0.2157 -0.4476 0.3585 -0.0068 -0.3423 1.5409 1.482 -1.2968 -0.0872 0.9598 -1.5086 -0.1355 1.4303 0.2502 -1.4109 0.0876 -0.2323 -0.1505 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A509CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.8538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 76 18410857706422450901 11031198 65 18272655636441883811 11769659 78 11167677459565795724 12932764 1 16916775272116536691 13380535 76 18411699885211664395 13618510 140 18411421691774512709 14325111 11 18411138056365760315 14897335 6 18342171159480479023 15775835 57 18334575750182612901 170605 34 18334294236915141635 18186145 218 18271537402972549823 20281407 28 10015591605349951223 20606313 2 18338515244520960941 20645477 70 18127970815807757695 20653085 51 18336556026400738202 21028194 46 18339928224247041403 21040471 1 18270398411863217626 21499 59 18411975862946396663 21524375 3 18409163333524544059 231179 274 18040991800481166917 23235685 24 18411975866777120641 23402539 116 18272641368244139044 23402655 69 18200585892316262493 23552423 10 18198625441308459787 23559900 14 17917155005064025048 25 1 18411703149433983255 2748010 2 18341067283897236295 305870 269 18261670393967240691 528886 8 18412821386955646195 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.5 5.83 1.97 0.71 3.89 0.66 0 -3.45 -0.45 -0.57 -0.29 0.07 0.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.449 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 5 38 27 30 29 36 32 13 7 28 37 34 14 19 9 21 24 20 33 17 22 31 23 26 2 15 6 11 18 25 10 4 16 12 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.46 10 0.66 16 0.36 2 -0.65 24 0.5 3 -0.57 4 -0.9 5 0.5 6 0.33 8 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 5 1 4 5 6 8 rings 11 2 1 1 0 0 0 0 1 1