59374266 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 8 8 8 7 7 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 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 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 28 28 29 29 30 30 31 12 13 15 17 19 9 10 11 14 15 44 17 22 21 27 52 27 30 12 34 35 13 32 33 14 36 37 38 39 40 41 42 43 16 17 18 20 45 23 24 22 46 25 26 49 25 47 26 48 50 51 28 29 53 31 54 31 55 56 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 1.0457 -5.0336 -1.7461 -1.6051 -3.6821 -2.2867 3.5496 4.7498 -1.3049 -0.6371 -2.9715 0.1294 0.781 -3.9571 -4.252 -3.8867 -2.6612 -4.7858 -0.4363 -4.4367 2.2111 -3.1866 -0.1487 0.5998 1.175 1.9234 4.7628 5.9041 7.1096 5.9402 7.1365 -0.8162 -0.7351 -1.4249 -1.9752 -3.233 -3.0758 0.3744 0.2713 0.9481 1.5053 -3.9324 -4.975 -3.0617 -5.7633 -5.1217 -0.9356 0.3807 -2.866 1.3861 2.7122 3.6448 5.8753 8.0263 5.9072 8.0646 3.903 0.2989 -0.675 2.9526 1.0564 -2.9219 -1.6188 0.3242 3.9756 3.0353 3.0997 3.8102 2.8911 2.4572 0.0773 -1.3267 -1.6595 -2.3557 -0.9091 -3.6677 -1.3814 -3.8957 -1.4423 -0.6121 -1.6785 -0.8484 -0.9924 -1.7782 -1.1738 0.8769 0.1786 2.2345 3.9973 4.9804 3.8912 4.1506 2.5877 4.6082 2.853 1.9051 3.013 2.9225 2.5766 0.7929 -2.1551 -4.4858 -1.6634 -0.1974 -4.9009 -2.089 -0.6191 -2.2721 -2.8335 -1.7557 1.9339 0.6705 0.2145 -1.2893 0.7763 -0.1998 0.4371 0.8119 -0.7083 -0.056 0.8117 -1.3023 -0.6967 1.3059 -0.7577 0.2683 -0.3683 -0.0482 0.5061 -0.3051 0.4094 -0.0041 -0.3326 0.5481 -0.8471 1.295 -1.218 0.924 -0.3627 -0.3602 -0.0211 0.2686 0.3007 -2.029 -1.822 0.3855 1.6729 -0.873 -1.6629 2.0141 1.8226 -0.3131 -1.5695 1.2583 -0.1199 1.1961 -0.735 -0.1949 -1.5631 2.275 0.801 -2.2022 1.6353 -1.4814 -0.6115 -0.0072 0.5114 0.5682 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0389FABA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.3098 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.022 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18338516336180982990 10290309 65 17975133145842644645 10454371 7 18339091389442292436 10838868 158 17681564962771015930 10864689 126 17760654668245739380 1100329 8 18410579470795671385 11488393 25 17615986833668860651 12741549 16 17775007925189548803 12788726 201 18262232222981690498 13402501 40 18341891845136400160 14251757 5 18337953393999870971 14415360 78 18120642553534725525 14790565 3 17620480108226954433 15876981 60 18334581256241042286 15968369 153 18059563733634498696 17980427 23 17846234275161351387 18336668 15 18113905944031627757 20101258 96 18263656198356954363 20905425 154 18194125342353761901 21033648 29 17703779345111522290 21236236 1 18339922619573364812 21344244 246 17765699601556525023 23557571 272 18341334396967065270 23559900 14 18267577104108636483 255183 451 18124030402199280151 3380486 145 18267043711618531977 3493558 16 18188220895987354540 3504750 166 18189320283320210754 373842 8 18338516464703467500 392239 28 18340210674614474968 42626532 9 18043818795221848954 4280585 95 18335976540759962657 5283173 99 18410856534318801234 57527452 28 16200137825696418663 6700243 42 17770538422648242854 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.45 14.04 5.59 1.08 24.34 4.22 -0.02 -7.76 -0.85 -6.53 0.54 -0.21 0.29 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 82 15 23 102 40 13 91 78 95 45 17 118 38 26 109 112 8 100 116 84 103 57 46 25 96 35 108 60 117 90 22 24 69 92 111 33 2 97 52 11 56 88 77 48 59 67 50 110 86 47 76 104 54 99 55 29 5 83 58 32 44 43 73 61 64 93 65 98 71 21 74 62 16 30 51 114 75 66 18 28 89 70 80 85 49 20 10 79 106 9 42 115 37 68 113 27 87 4 34 14 19 107 63 81 94 101 3 105 41 12 6 7 72 53 36 31 39 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 44 1 -0.56 10 0.27 11 0.27 12 0.28 13 0.28 14 0.3 15 0.54 16 0.09 17 0.39 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.1 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.41 28 -0.15 29 -0.15 3 -0.17 30 0.16 31 -0.15 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.6 8 -0.62 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 6 1 4 9 10 12 13 rings 6 19 21 23 24 25 26 rings 6 6 16 17 18 20 22 rings 6 8 27 28 29 30 31 rings 31 0 0 0 0 0 0 0 1 4