24790394 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 35 8 8 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 16 16 16 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 32 33 34 34 34 30 13 14 15 17 10 12 17 13 14 19 15 17 20 10 11 13 35 15 16 12 14 36 18 37 38 39 40 24 25 21 22 23 28 29 41 42 43 44 45 46 47 48 49 26 50 27 51 30 52 30 53 31 54 32 55 33 34 33 56 57 58 59 60 1 2 2 2 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 9 10 13 11 35 2 1 10 6 15 9 16 2 1 11 9 14 12 36 2 1 12 6 11 18 37 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 3.1426 0.5013 4.1078 -2.0602 -1.5217 -0.2548 2.4786 -2.2611 0.9163 -0.4421 1.9245 1.1102 1.2228 3 -1.6749 -0.8349 -1.3877 1.6063 3.1906 -3.5291 3.4544 2.3372 4.5244 2.5438 1.1262 3.0011 1.5837 -3.7661 -4.5293 2.5212 -5.0035 -5.7667 -6.0036 -5.2572 1.1254 2.3502 1.0865 -0.0653 -0.9865 -1.7685 3.9926 4.0555 2.5142 2.8881 2.1504 1.4075 5.0309 4.3709 5.2227 2.9267 0.4289 3.7325 1.2071 -2.9969 -4.3925 -6.5484 -6.9733 -6.0819 -4.374 -5.5103 -5.1908 2.6282 0.5978 2.7315 -1.6861 0.2514 1.6124 0.4362 2.1782 1.675 1.1564 -0.1513 2.1676 1.0874 1.7063 2.2342 -0.4824 -1.3828 1.5605 0.1153 0.0973 2.2267 2.3033 -2.2188 -1.6823 -3.3544 -2.8179 -1.1667 1.0851 -3.6539 -1.4786 0.7732 -0.5088 -2.8492 3.1941 1.5306 -0.3648 2.0357 3.318 1.7922 0.0337 -0.4383 -0.4484 2.2063 3.2898 1.686 2.3797 3.3226 1.8061 -1.9938 -1.0336 -3.9947 -3.0315 -1.9325 2.0831 1.5258 -0.7394 -2.8545 -3.2354 -3.5283 1.14 1.3582 -0.7031 0.0032 -1.3336 -1.4975 0.6348 -0.561 -0.9957 -1.4393 -1.589 -1.8297 0.4859 -0.5307 -0.5443 -2.8143 -1.1602 -1.1042 1.8968 0.0167 2.2701 2.9811 1.757 -1.7108 0.1707 -1.0423 0.8391 0.5128 0.084 0.2327 1.076 0.6473 1.1433 1.606 -1.3531 -2.5267 -2.9065 -3.5684 -2.7599 -3.1823 3.2234 1.5297 2.3968 3.932 2.7903 3.1917 2.7263 1.3832 1.0773 -2.7026 0.6919 -1.5283 1.8362 0.5057 -0.3206 0.6928 1.5764 2.3267 2.1262 0.7857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A457A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.3524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11070050 100 18200313346064721298 11578080 2 17899972742934720284 11796584 16 17095814312724205875 12156800 1 15432605110632856482 12293681 25 17897140478205960975 12422481 6 18338216228934802178 12633257 1 17915722370502066104 13140716 1 18124594446983817997 13383661 66 14062700350081598752 13583140 156 18201723998588530605 14020679 6 17485911241091180296 14178342 30 18053098707835690343 15420108 30 17774992544278593726 15475509 84 17913497839351314721 15664445 248 17458642128102729004 15775530 1 18119507874070489301 17349148 13 17896884455611562491 1813 80 17168152243335459317 19315092 285 18059563703406191155 1979834 28 18336833090836660163 20028762 73 17979361090048364447 20739085 24 17969791975889975541 20764821 26 17469339474947131979 20775530 9 18191592956104800351 21033648 29 18202570601035887905 21421861 104 18260271828140362323 22182313 1 18188757345829055485 23419403 2 18122606272194111756 23559900 14 18261682476232081199 24893989 43 15870311966714583195 35225 105 17474619248104467376 392239 28 17916585478518414369 4112364 45 16916770907939537667 4616759 239 16676939633948541354 5104073 3 18200330844626473163 5265222 85 18267020738809623508 57527358 35 16126968736412692092 58260988 521 18336541703428611362 6823239 73 18261120633884746091 7288768 16 17198517610214796032 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 667.23 10.03 4.94 2.4 15.78 5.69 0.39 4.06 5.9 -5.28 1.34 -1.76 -1.21 2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.438 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 3 5 6 4 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.36 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 -0.14 32 -0.15 33 -0.15 34 0.14 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 21 22 23 hydrophobe 5 6 8 10 15 17 rings 5 6 9 10 11 12 rings 5 7 9 11 13 14 rings 6 18 24 25 26 27 30 rings 6 20 28 29 31 32 33 rings 34 4 4 0 0 0 0 0 1 4