608030 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 16 7 7 7 7 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 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 11 13 7 10 15 10 11 10 12 11 12 12 22 23 8 9 14 16 17 18 19 20 21 24 25 26 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 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 -2.0133 1.7532 -0.0446 -0.4276 -2.2875 -2.6309 2.7356 2.8729 4.0644 0.3869 -1.3803 -1.7385 -1.2903 2.4257 2.0626 1.9338 3.6319 3.169 3.9546 4.8207 4.4433 -2.2632 -3.627 -1.637 -1.5967 -0.1987 2.337 -0.8921 0.5778 -1.7353 -0.2551 -2.5202 0.1457 0.9911 -0.4884 -0.677 0.7117 -1.4516 3.2565 0.7871 -1.8228 1.4897 1.7687 0.379 -1.0953 0.2786 -1.1439 -3.4395 -2.3535 4.2926 2.8211 3.2549 0.7098 -0.0055 0.3194 -0.1913 0.1366 -0.3628 0.2217 -1.0375 0.612 0.0421 0.3498 -0.1279 -0.6666 1.0563 -0.2613 -1.2984 -0.9006 -1.8972 1.5176 0.8085 -0.1803 -0.5652 -0.3246 -0.6298 -1.6218 -0.6021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009471E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.1119 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17547573673947195517 13380535 76 18198338451271649879 14614273 12 18271526399076387897 14648413 74 16967460284029618193 16945 1 18343308071419581627 20645477 56 18270402685556052904 20871998 184 18059859497228502847 21524375 3 18120096082900404337 2306618 200 17968358092261951468 23402539 116 18342726413110813255 23552423 10 17330836232440776111 23557571 272 18272939357528209012 23559900 14 17915740878523589218 23598291 2 18113905944674692502 2748010 2 18054776549662658009 305870 269 17903354810293413984 3071541 250 17763476401481313111 81228 2 18340777013069713531 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 246.48 5.24 3.01 0.83 5.55 0.8 -0.04 0.47 0.47 -3.49 -0.63 0.18 0.32 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 477.317 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 20 6 9 22 8 26 13 11 25 17 16 7 23 2 12 10 24 21 4 5 14 3 15 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 10 0.72 11 0.72 12 0.72 13 0.23 15 0.4 2 -0.87 22 0.4 23 0.4 3 -0.62 4 -0.62 5 -0.62 6 -0.9 7 0.37 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 7 1 13 hydrophobe 1 2 donor 1 6 donor 3 7 8 9 hydrophobe 4 2 3 4 10 cation 4 4 5 6 12 cation 6 3 4 5 10 11 12 rings 13 0 0 0 0 0 0 0 1 9