65434427 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 9 8 8 7 7 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 11 13 13 14 15 16 17 17 18 18 19 19 19 20 21 21 21 16 15 21 12 7 12 24 8 19 28 7 8 9 10 22 23 13 25 14 26 12 15 16 14 27 29 17 18 20 30 20 31 32 33 34 35 36 37 38 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 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 27 28 29 30 31 32 33 34 35 36 37 38 2.4815 1.4511 0.5452 -0.4728 -2.0167 -2.8165 -1.8532 -2.4267 -4.171 -2.2443 1.935 0.6204 -4.5621 -3.5988 2.3063 2.8262 3.5691 4.0891 -1.6351 4.4605 1.5129 -1.6351 -3.2749 -0.2482 -4.9351 -1.5657 -5.6167 -2.791 -3.905 3.8654 4.7829 -2.4679 -1.3278 -0.7853 5.4438 0.7547 2.4962 1.3017 -2.3468 1.4498 -2.1551 -0.2621 2.6179 0.3193 -0.5628 1.6074 0.0051 -1.7588 -0.4708 -1.0385 -1.1908 -2.0729 0.7553 -1.1668 1.2855 -0.6366 3.8525 0.5894 1.1799 1.4237 1.9915 0.6316 0.6818 -2.4922 -1.435 2.8095 -3.0031 2.2403 -1.1786 4.2779 4.5907 3.6936 1.0021 1.7893 1.4491 0.1252 -1.3668 1.3389 0.7868 -0.1546 -0.2145 -0.5399 -0.0501 -1.1893 -0.4277 0.5517 -0.0151 0.2513 0.1744 0.6639 0.5366 -0.8318 0.2718 -1.0967 -0.8822 -0.5447 2.7379 -1.9272 -1.7725 -0.5832 -0.8013 0.9615 0.2628 0.4213 1.1338 0.6978 -1.7323 -1.4517 -0.1349 -1.554 -0.7508 3.2374 3.1361 2.9404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E6733B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18341325665135138967 10498660 4 18259978263005059893 10764073 3 16828352340900016170 11578080 2 15050876478691145418 11615757 297 17346322638969889619 11640471 11 16370997469327283961 12173636 292 18190176781138693461 12236239 1 15195296343193733142 12788726 201 17894905218591361601 13134695 92 17346877854040450568 14251745 187 18411414003656497888 14251757 17 18269841926093825246 14790565 3 17977104553365851621 15961568 22 18043252542770977036 17357779 13 18340477950318256109 18186145 218 18341342119265717082 19049666 15 18269550555064032623 20510252 161 18334857204032594657 20600515 1 17605268686714391519 20645477 70 17846225440487847126 21486144 27 17416674929111765227 221357 26 18272090461320844165 22182937 141 18196940972193830321 2297311 6 18262531371848836295 23402539 116 18188484791425571486 23536364 44 17913792534854138390 23557571 272 18333735727599117479 23559900 14 18334852796942767342 238 59 17986081094362338037 23845131 108 17614292066024443297 3524813 1 18271520987322792496 4028521 119 18261105258270682551 474 4 15983114115444301490 5281201 14 18271816696195545406 6049 1 18343858909707698569 621550 5 18200048329323560745 6287921 2 17767402757409350561 6438718 38 15696324953880895009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.2 8.47 3.01 1.44 0.12 2.46 -0.9 -1.58 1.63 1.96 0.54 -1.04 0.38 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.501 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 27 40 34 19 35 5 18 38 6 30 16 32 24 11 12 26 21 2 14 31 29 23 17 41 9 39 25 10 36 4 33 15 37 28 13 20 8 3 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 0.08 16 0.19 17 -0.15 18 -0.15 19 0.27 2 -0.36 20 -0.15 21 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.36 29 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 4 -0.55 5 -0.9 6 -0.14 7 0.12 8 0.41 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 15 16 17 18 20 rings 6 6 7 9 10 13 14 rings 21 0 0 0 0 0 0 0 1 2