59346227 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 16 8 8 8 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 5 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 2 3 4 8 15 6 7 9 16 8 10 11 17 18 12 19 20 21 13 22 23 24 25 14 26 14 27 28 29 30 31 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 7 9 16 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 1.5407 2.1799 2.0555 1.693 -0.3857 -0.9719 -0.5499 -0.1749 -0.9947 -2.3369 0.1227 -0.743 -2.9051 -2.1082 3.5785 0.6878 -1.6113 -0.1204 -2.0667 -0.5095 -0.8595 -2.9794 1.2056 -0.061 -0.2586 -0.1516 -3.968 -2.5508 3.8096 3.8852 4.1225 0.829 -0.0143 2.1877 0.0445 -1.5935 -0.2482 -2.6687 0.8933 -2.08 -0.1681 -2.2925 2.1149 1.0537 2.1952 -0.253 -1.5818 -2.8672 -3.6156 -2.2867 -3.0059 -1.3354 -1.0419 -2.2127 -3.0743 -1.3531 3.0222 1.1163 3.1461 -0.8295 -0.8278 0.6948 0.4478 -0.8033 0.3672 1.6628 0.5868 0.1943 -0.5067 0.1083 1.9075 -0.0807 -1.8213 -0.2529 -0.4418 -0.528 -0.8399 0.737 -0.6988 -0.1555 1.8191 2.236 2.6999 -0.0209 -1.6959 -2.5659 -2.2308 -0.3318 -0.6561 -0.8098 -1.7391 0.0383 -0.8762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03898D3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.9946 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11834365338814624329 12524768 44 18195242454071623529 13538477 17 17531523290825130312 14181834 199 17111243496739364045 14251745 187 18270121201704324182 14817 1 12557500057363226039 16945 1 18336815429703960547 19765921 60 16817746438263034783 20645476 183 17530684311802831056 20871998 184 18124034799812449437 20905425 154 17619057340000302654 21524375 3 18262513684988667349 22344851 341 17686634445629736891 22713019 99 18202283571864097375 22802520 49 18266189490084158192 23419403 2 17113879090440817627 23552423 10 17612306356054756297 23559900 14 18340489968443455958 25 1 18194970634186773069 2748010 2 18267026248202313037 430814 3 17458629973534664944 576247 118 17103713366644239626 7364860 26 17767666275175165345 81228 2 18047464805859492521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 294.93 3.77 3.03 1.41 1.59 0.99 -0.23 -1.91 0.94 -0.54 0.22 0.33 1 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 585.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 20 19 21 13 12 17 14 16 10 11 2 15 7 8 9 22 18 6 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.49 10 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.28 2 -0.46 22 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 4 -0.65 5 0.14 6 -0.14 8 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 6 6 8 10 12 13 14 rings 15 1 0 1 0 0 0 0 1 1