6450 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 35 35 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 24 25 4 5 6 13 9 26 62 27 63 10 11 12 13 18 14 16 15 17 21 24 29 25 30 19 36 20 37 28 38 22 26 23 27 31 39 32 33 40 34 35 41 26 27 31 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 2.3034 -2.2775 0.0295 0.2593 -1.2393 1.2683 4.7434 -4.6311 0.0417 -0.1327 1.2948 -1.2041 -0.1747 1.2301 -1.17 2.519 -2.3909 -0.2386 3.6718 -3.5366 -0.3146 4.9685 -4.793 2.383 -2.3157 3.6037 -3.499 -0.388 -0.0934 0.1137 -0.4263 5.3992 4.9455 -5.3081 -4.6414 2.5893 -2.4629 -0.1758 -0.3328 5.7725 -5.5963 -0.4647 -0.5601 0.0488 -0.8038 0.7409 0.6894 -0.0751 -0.5375 4.7112 6.3956 5.4403 4.6613 5.9364 4.2375 -5.439 -6.2781 -4.6224 -3.926 -5.6028 -4.295 4.5186 -4.4304 -3.2501 -3.9912 2.5829 0.9721 2.8018 3.1866 -2.2951 -2.7321 0.4897 1.7617 -0.2767 -0.3984 2.9431 -1.2463 -1.5849 0.0081 -0.0039 1.8556 -0.6726 -0.7915 4.2022 -0.35 -0.3482 -1.927 -2.3724 -1.6402 -1.9758 3.1159 -1.534 -1.9866 4.2802 1.1102 -0.6587 0.9969 -0.2715 0.7679 0.9193 1.0061 5.0952 -0.9674 -1.0717 3.1955 -2.4169 -1.7734 -0.7272 -1.1732 -2.6622 -2.5237 5.2481 1.8215 1.2868 1.3398 -1.7018 -0.5004 -0.0208 0.9524 1.2441 1.8216 0.4997 -0.0364 -1.229 -2.9285 -3.5143 2.9469 -2.2633 -1.8502 -1.6383 -2.511 -2.2916 1.337 -0.7362 -0.2688 0.565 0.184 -0.4112 -0.1725 1.1878 -1.1479 -0.4254 0.2113 1.9496 -0.0338 0.0982 0.3742 -0.7009 0.7731 1.5795 -1.2611 0.9685 -0.6379 2.5427 1.8264 -1.8061 1.7596 -0.4712 -2.209 0.2292 2.3034 -1.1976 0.7733 2.6131 -0.2392 -0.2823 0.5889 3.6241 1.3791 2.887 1.915 -2.1631 -1.1669 -2.7418 2.2405 -0.9408 -0.8909 0.5994 -2.3881 -2.6484 -2.749 -0.8577 0.6743 0.4511 2.6084 2.7729 2.7082 2.0402 -1.2786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000193200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.8235 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.974 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16687422398906819012 10369192 42 16411789531934407480 10764073 3 15552509962512257906 11421498 54 18186520986137910458 11578080 2 18121183645797716173 12160290 23 17907272395882408894 12422481 6 18052830143477793907 12788726 201 18339649923435766210 13004483 165 18337386046063488776 13149001 5 17681838745630480366 133893 2 17829022640341058155 14068700 675 18340207509661480020 14840074 17 18338814350185271965 14910302 57 17775011120650556086 14955137 171 18198646469341760115 15297060 5 17629500596020143721 17909252 39 17262444410281318438 17980427 23 17131259268873895113 1813 80 18408044034871757086 19319366 153 18187362129755681066 20567600 347 16755758704251300822 20600515 1 17345775060788882065 20691752 17 18043231634679404888 21033648 29 16559028307374394715 21330990 113 17774445979546232682 22907989 373 18196641913631163516 23559900 14 17630035203790606367 345986 75 18335974273106914707 3493558 16 16988008330959594072 352729 6 17690259535345227511 4409770 3 18050546479364737693 469060 322 17677063360462310012 57527295 17 17622195732585683828 59444896 2 18048354177375145797 6086070 43 18341032096268994879 9981440 41 16690710007193094146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 706.67 8.74 5.17 2.77 1.86 3.16 0.47 -5.08 0.07 -1.62 -0.01 0.7 -0.43 -2.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.086 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 405.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 4 2 3 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.11 10 -0.14 11 -0.14 12 -0.14 13 -0.01 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.11 20 -0.14 21 -0.15 22 0.14 23 0.14 24 0.11 25 0.11 26 0.08 27 0.08 28 -0.15 29 0.14 3 1.49 30 0.14 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 42 0.15 49 0.15 5 -0.65 6 -0.65 62 0.45 63 0.45 7 -0.53 8 -0.53 9 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 22 32 33 hydrophobe 3 23 34 35 hydrophobe 5 3 4 9 10 13 rings 6 10 13 18 21 28 31 rings 6 11 14 16 19 24 26 rings 6 12 15 17 20 25 27 rings 35 0 0 0 0 0 0 0 1 17