70627918 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 19 20 21 21 21 10 13 11 29 14 19 19 10 15 16 16 17 15 20 18 20 18 32 33 11 22 12 23 13 24 25 14 26 27 28 17 30 18 21 31 34 35 36 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 1 5 11 22 1 1 11 2 10 12 23 3 1 13 1 12 14 26 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 1.3633 0.407 4.0519 5.4426 -0.9548 -1.8445 -2.9406 -4.9102 -4.8108 0.092 0.3063 1.6284 2.3652 3.4365 -2.286 -0.7384 -2.8195 -4.1855 5.0475 -4.2524 5.6019 -0.2441 -0.5006 2.1835 1.453 2.7987 2.9864 4.1884 -0.4457 0.2379 -4.8635 -4.2723 -5.8047 6.027 6.3944 4.8131 -0.4867 -3.4874 0.3623 1.6406 -0.1125 1.7218 -1.0908 0.2921 2.338 -1.1332 -2.1995 -1.8197 -1.1712 -0.1907 -0.1499 1.0299 0.9959 1.2026 1.2724 -0.7822 1.7682 -1.5476 -2.2512 -2.6664 -1.0864 -1.9324 0.6247 -0.7015 -3.6729 1.3058 -1.4903 3.0189 2.4656 0.9338 2.4959 2.2594 0.5933 -0.0958 0.5436 -0.7863 -0.0098 -0.9116 0.9902 0.5842 -0.653 0.3758 -0.7008 -1.3317 -0.1722 -0.6092 0.2933 -0.7338 -0.2748 -0.1095 0.3117 1.0836 1.6128 1.333 -1.4387 -1.7458 -2.1278 0.4885 -1.1882 -1.2216 0.3335 -1.108 1.6331 -1.1713 -0.5194 2.1761 1.4159 2.188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B24E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.8398 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18048017847550780970 10319926 262 18041273275853490890 10692045 39 18199734887802461522 11128504 68 15698001855621948400 11132069 177 18114189609609801391 12403259 118 18114460149526365180 12403259 415 18411428288986535446 12596602 18 16515683385975266848 12633257 1 16370729248920264124 12969540 114 17988639713897126356 13214271 11 18334858320729327623 13583140 156 17096343155878164300 13631057 29 17559658720261087159 13955234 65 18122347882677569187 14341114 328 17385724725057478448 14787075 74 18201999971121525147 15375358 24 18262521390671751279 17349148 13 14129350563155813617 17980427 23 17603591858652245095 1813 80 13334734579757938642 18222031 100 13551471450007048218 193927 3 10809336720611648056 19784866 170 18335988596907138365 204376 136 18343021099038031238 20645477 56 18341611573003181312 20645477 70 17843399584024847527 21033648 29 18340761620255500152 21452121 103 18337669720369351514 22079108 93 18059574740922859362 22224240 67 18343023337106369947 23227448 37 18197497544326071364 23557571 272 18115607970861682791 23559900 14 17970640583854509263 2838139 119 18342728642315273812 2916195 48 18201714102604287144 5104073 3 18188496753062114985 621550 34 18337956679813499671 633830 44 17417266328738754794 7808743 9 18193277610446563372 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.79 11.64 2.62 1.12 6.93 1.27 -0.1 -9.36 -2.69 0.64 0.4 0.41 -0.12 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.031 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 18 11 68 54 70 32 43 53 2 58 57 64 46 45 55 24 29 7 71 33 69 52 6 17 12 60 44 5 66 34 26 4 9 59 28 27 31 10 38 48 61 41 20 47 14 25 63 13 23 19 51 65 30 56 40 21 8 42 16 22 35 15 37 49 67 62 36 39 3 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 0.54 11 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.66 2 -0.68 20 0.47 21 0.06 29 0.4 3 -0.43 30 0.15 31 0.15 32 0.4 33 0.4 4 -0.57 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 20 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 20 rings 21 3 2 1 0 0 0 0 1 3