599620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 11 11 13 14 14 15 15 16 16 9 12 12 12 13 17 10 9 10 18 19 12 20 11 13 14 15 16 21 17 22 17 23 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 9 1 8 12 20 3 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 -2.2047 -5.1846 -4.1135 -3.3468 1.4643 5.4718 -0.2152 -1.1992 -2.5218 -0.0444 1.3368 -3.7014 2.0733 1.8273 3.3612 3.1149 3.8819 -1.3215 -0.9006 -2.802 1.2405 3.961 3.5084 -1.7938 -0.5078 1.9484 1.0751 -2.5856 0.9765 -1.2145 0.5089 -0.2802 -0.3147 -0.0286 0.5128 -0.9967 1.2399 -0.6836 1.5529 0.5911 1.3757 0.8776 -0.6251 1.9948 -1.4324 2.5498 -0.6258 -0.3674 0.7037 -1.9701 -0.448 -0.9002 1.7958 0.4142 0.315 0.9768 0.4949 -0.3042 -0.1524 0.7278 -0.5876 0.2926 -0.3652 1.0726 -0.5735 1.3179 1.2427 -1.1008 0.474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009264400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.8029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17749658594226935845 11046707 91 13110967526137861132 11265709 11 17688026410493366690 11715629 250 18260818307041890173 11796584 16 14045752486720509796 12173636 292 18272644637315540469 12403259 415 18198910395335170728 12553582 1 15123505883215446671 12596602 18 13551479193522184524 12616999 72 18342455924254588302 12670543 26 18270977769314227612 12670546 177 18408598189001051367 12707595 3 14907889479686439369 12730499 353 18335991912769967547 12788726 201 16987448507494502537 12892183 10 13840257092035919292 13464514 151 18336552629308434570 13675066 3 13190332500703677608 16752209 62 15625662683559580947 18186145 218 18260547788331644289 19862831 5 17346880056772948280 200 152 17418379094936130880 20645477 56 18114184163427798193 20645477 70 18342461396301548846 20871999 31 18343297106843043135 21637258 2 14261079710549617148 221357 26 18273494576751974617 22393880 68 18059853995580891182 22854114 59 11891332049587855913 231179 274 17894907417128962844 23402539 116 17894627089140453548 23402655 69 18413393129018462516 23557571 272 17896894337841239707 23559900 14 17917432077598783768 23598291 2 17558566707007600554 25 1 18409450267336018874 26918003 58 9295290534445891501 2838139 119 17314237833848170300 3060560 45 18343018908952519358 3082319 5 17917710175939960897 4028521 119 18260260837477560981 4072396 5 18409720747966572346 474 4 18040721402040606732 5281201 14 18411703157944900837 543358 83 18129107714434488818 58051976 100 18200310043356287095 58051976 378 18273497887886611486 59755656 520 17168140173844608162 633830 44 18190184486183415017 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 355.2 10.32 2.08 1.28 0.31 0.73 -0.19 -3.88 -3.45 -0.03 -0.05 0.61 -0.15 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 676.357 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 25 18 29 33 15 37 21 16 12 20 35 17 3 30 19 24 28 26 9 13 4 11 22 36 39 10 23 8 38 14 27 2 31 34 6 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.29 10 0.42 11 0.09 12 0.87 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.29 21 0.15 22 0.15 23 0.15 3 -0.29 4 -0.29 5 -0.18 6 -0.18 7 -0.57 8 0.06 9 0.29 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 2 1 7 acceptor 6 11 13 14 15 16 17 rings 17 1 0 1 0 0 0 0 1 2