43202467 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 36 37 38 17 8 7 7 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 17 17 18 19 18 14 5 12 33 14 15 35 6 7 20 8 21 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 13 14 34 15 16 17 18 36 19 37 19 38 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 12 3 13 14 34 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -3.401 0.1458 0.914 -1.9269 2.1879 3.3284 2.5479 3.7225 2.4448 4.167 2.9992 -0.191 -1.4537 -0.5856 -2.4396 -1.729 -3.7161 -3.0151 -3.9996 2.1084 4.2192 3.0598 1.9427 3.5772 4.5573 2.9029 1.3971 2.9613 4.9028 4.6809 2.1855 3.3132 0.802 0.0034 -2.4637 -0.9657 -4.4726 -4.9971 -3.3798 3.2568 0.4873 2.2742 0.8588 0.982 -0.0315 -0.2792 -1.5466 -1.4463 -2.1743 0.8244 0.0784 2.2835 0.9815 -1.2748 0.5865 -1.7018 -0.779 1.8753 1.3683 1.7512 0.2457 0.2047 -0.0168 -0.5914 -1.8531 -2.0028 -1.1251 -2.1652 -2.2851 -3.198 0.9333 0.7204 3.0949 -1.9799 1.2998 -1.1213 0.0037 0.3479 -0.349 -0.1588 0.2626 -0.7575 1.4581 -1.5195 1.2872 -0.6409 0.0114 0.5312 0.2171 0.2449 -0.176 0.2834 -0.5219 -0.0621 -0.4617 0.6692 -0.2438 -1.4944 2.3304 1.7621 -2.1822 -2.1779 1.3937 2.1425 0.1048 -1.292 -0.7165 0.2532 -1.2586 1.6031 -0.4135 0.595 -0.828 -0.7282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029337A300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.1383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408886256483678710 10616163 171 18411704261736054814 11578080 2 17460842233975194348 12553582 1 18410009974726398691 13296908 3 18343300396281329658 14790565 3 18051418366580400721 14863182 85 17110725021388343269 16752209 62 18192701259593642401 16945 1 18410285935118257417 18915474 69 18408046212557254454 19862831 5 17968100802414869830 20281475 54 18412266172581151273 20291156 8 18410576210002708215 20645477 70 17834950150851163783 21634736 98 18334018276687053286 221490 88 18265619972825223226 23184049 29 18338508651856769146 23379529 103 18200891599303902430 23557571 272 18272075072822476392 23559900 14 18412820283592467900 2871803 45 18409169934957895406 3004659 81 18187359900682997510 3082319 5 18040720242546895918 314173 41 18338519754368328095 4280585 95 17475809650153168918 633830 44 12324506615829205963 67856867 119 18260546762610212876 7364860 26 17981323700970633289 9709674 26 18412537717224435810 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.05 7.97 3.18 1.06 0.7 0.16 -0.05 4.58 2.08 -1.72 -0.24 1.07 0.15 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 790.835 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 16 23 21 17 12 8 18 20 22 9 6 25 4 1 19 15 13 24 2 10 14 7 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 12 0.47 13 -0.14 14 0.57 15 0.12 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 3 -0.9 33 0.36 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.55 5 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 4 12 13 14 15 rings 6 13 15 16 17 18 19 rings 7 5 6 7 8 9 10 11 rings 19 1 0 1 0 0 0 0 1 3