24792602 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 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 32 32 33 33 34 35 35 35 31 13 15 16 17 9 12 17 13 15 19 16 17 21 10 14 16 11 13 36 12 15 37 18 38 20 39 40 22 23 24 25 26 41 42 43 29 30 27 44 28 45 46 47 48 49 50 51 52 53 54 31 55 31 56 32 57 33 58 34 59 34 60 35 61 62 63 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 6 10 14 16 1 1 10 9 13 11 36 2 1 11 10 15 12 37 2 1 12 6 11 18 38 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 3.5868 0.4299 4.1679 -2.1299 -1.2959 -0.1604 2.4719 -2.1765 -0.4422 0.8788 1.9541 1.2291 1.1823 -0.8684 3.0296 -1.6761 -1.2426 1.8046 3.1833 -1.4629 -3.4215 2.7976 1.3428 4.4649 2.2851 3.5431 3.3287 1.8738 -4.4846 -3.573 2.8667 -5.6991 -4.7875 -5.8507 -7.15 1.0379 2.3564 1.2216 -0.0135 -1.6124 -2.4693 -1.5636 -0.8422 3.167 0.6024 4.9633 4.2447 5.1962 2.8342 2.0284 1.3931 4.0825 4.1799 2.641 4.1026 1.5101 -4.4138 -2.7615 -6.5231 -4.892 -7.6595 -7.0002 -7.8033 -5.2093 2.3715 0.7646 2.4187 -1.8256 0.1984 1.5532 0.1707 1.5966 2.1494 1.25 -0.0838 2.0346 2.2422 1.1636 1.4709 -0.6345 -1.3364 1.4425 3.6151 -0.2808 -2.0543 -1.7729 2.281 1.9573 -0.0262 -3.2088 -2.9274 0.6113 -1.6129 -3.6454 0.1712 -2.0529 -1.1609 -1.6308 3.201 1.7285 -0.2067 2.32 1.6235 3.5615 4.132 4.2448 -1.7219 -1.2181 2.309 3.3158 1.89 1.8935 3.0179 1.3404 -0.1339 -0.4567 -0.6415 -3.756 -3.2486 1.6466 -2.3305 0.8733 -3.0916 -0.8272 -2.4512 -1.9795 0.7854 1.6373 -0.5591 0.2762 -1.4218 -1.4131 0.8465 -0.4798 -1.2374 -0.7428 -1.4118 -1.7675 0.735 -2.5636 -0.3549 -0.3524 -1.1472 -1.1439 2.1051 -2.3348 0.0593 -1.8106 0.0977 2.0382 3.2349 2.3565 -1.2355 0.6728 0.2002 0.4444 0.0062 0.7261 0.9704 1.1112 1.6728 -1.0081 -2.3116 -2.8585 -3.2468 -3.0829 -1.9093 -3.2958 -1.6915 -2.777 0.6658 3.0143 1.75 1.3247 4.1849 3.1323 3.3922 3.3052 1.5785 2.43 -1.7675 1.6455 -0.1186 0.385 0.8227 1.2726 2.2153 2.3828 0.8669 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4E1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.2164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18200604725695309340 11578080 2 18265609879795178444 11796584 16 17023756740182512419 12156800 1 15721674431389255978 12293681 25 18043227099236061085 12422481 6 18339622512859745474 12633257 1 17915161632256361625 13140716 1 18052818340722976629 13383661 66 14495604491980417272 14178342 30 17982165931325458119 14725015 67 18116153260506461531 15420108 30 17559950090135604862 15475509 84 17915751863942046761 15664445 248 17749966555734282493 15775530 1 18193255434660119556 1813 80 17676493873721229509 19315092 285 18202283593935695643 1979834 28 18337112371032361035 20691752 17 18194387017161706780 20739085 24 18044099187866612141 20775530 9 18338521820121555887 21033648 29 18272653472248280929 21421861 104 18333454243990462283 21792934 111 18339935853475204979 22182313 1 18263066748186168165 22223350 30 17830728764475468955 23419403 2 18125988387098880244 23523788 1 18187630410766828418 23559900 14 18261678073843201463 24893989 43 16087322598137506803 25222932 49 17201922755335481431 3380486 145 18055601015658369252 3411729 13 17988930006309826993 35225 105 17333315515598058578 4112364 45 16630233792474176731 4616759 239 16678348099801312474 5104073 3 18201171953673002089 5265222 85 18267015232777503712 58260988 521 18409722989775970634 6823239 73 18260832548847826458 7288768 16 16983752215864088768 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.81 10.63 4.97 2.54 18.58 4.21 0.79 7.51 6.72 -5.19 -0.04 -1.8 -1.77 3.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.351 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.11 10 0.06 11 0.06 12 0.44 13 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 21 0.12 22 -0.15 23 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.57 44 0.15 45 0.15 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 -0.42 8 -0.24 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 19 24 25 26 hydrophobe 5 6 8 9 16 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 22 23 27 28 31 rings 6 21 29 30 32 33 34 rings 35 4 4 0 0 0 0 0 1 4