27261436 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 17 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 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 6 7 8 9 9 9 10 11 12 12 13 13 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 26 26 22 15 25 17 26 14 7 10 13 12 14 27 8 11 10 34 35 11 14 15 16 18 19 20 17 28 21 22 29 23 30 21 31 32 24 24 33 36 37 38 39 40 41 42 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 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 -7.4661 3.4469 5.6103 0.9682 -2.7761 1.7264 -2.2987 -0.9729 -1.9931 -1.7722 -0.6343 3.1345 -4.1391 0.7211 3.9668 3.6868 5.0715 -5.0128 -4.6399 5.3516 5.9039 -6.3875 -6.0145 -6.8883 4.374 7.0334 1.4065 3.1078 -4.6384 -4.0304 6.0598 6.9867 -6.4074 -1.215 -2.8671 -7.9574 3.7883 5.0124 4.9523 7.2878 7.4345 7.4946 -1.7611 -2.7008 2.35 1.7391 -0.0842 -0.4719 -1.335 -1.2547 2.1551 0.8297 0.0643 -0.3281 0.1494 0.5177 -1.4459 0.9475 1.1052 -0.8119 1.3479 -1.2882 -0.0127 -0.5752 1.5848 0.6232 -3.783 2.4388 -1.4341 1.8585 -1.7475 2.0858 -2.1087 0.0392 2.5066 2.8086 2.5656 0.8191 -4.7038 -3.7257 -3.8658 3.5 1.9378 2.077 -1.0092 0.2016 -0.2594 -0.1194 0.1233 0.0871 0.2274 0.1993 -0.0873 0.027 0.077 0.0291 0.124 0.0151 0.0877 -0.0876 -0.1457 -0.3837 0.6329 0.0295 -0.0875 -0.3826 0.6338 0.1263 0.2544 -0.3135 0.1823 -0.1327 -0.7942 1.1435 0.0693 -0.1277 1.0531 -0.0881 -0.3938 0.1389 0.3448 1.1427 -0.6722 -0.4034 -1.201 0.6117 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019FF9FC00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.2992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18265614269467694564 10299344 5 18272653450356245239 10462674 296 17117760791832365767 10595046 47 18413389825982864217 10835480 77 18261674873739163776 10906281 52 18270700717520750689 11315181 36 18408322212352820453 11524674 6 15626221343188853423 12107183 9 17692537706527240128 12166972 35 18202282541689768129 12236239 1 18342458136473702745 12516196 113 18273213101416412137 12788726 201 17417541228405463736 13073987 5 18411704270763274105 13533116 47 18341048536686392058 1361 4 18341611542765389631 14251764 18 18271807947510719245 14461889 52 18261955253683999930 14849402 71 18342182215038276409 14933364 13 18410858750437341313 15183329 4 18409448068407650339 1577012 14 18342459227685637289 16993427 108 17245250922526572946 17492 89 18123468285453391022 17844677 252 18337959961121339548 18335252 98 18335425711784778963 19427546 62 18262522619422775034 20157964 124 18408605868581807402 21130935 74 18272651216720635059 21150785 3 18271806869268173709 21236236 1 18339643335526230497 21267235 1 18338803308526201270 21315763 28 18412544305952038224 220451 1 18060420222715710791 23081809 10 18273213080421214107 23402539 116 18343861105069041597 23522609 53 18129406872082565449 23536379 177 18341895165066433769 23559900 14 18338231695128151417 239999 70 18272377434858396950 24771750 20 17390526429369346333 255183 451 18055361237221862982 3004659 81 18335140856658094210 335352 9 18408609163444462846 34797466 226 16773522174092679984 3545911 37 18334859415977753404 3663271 9 18272373053463760105 397830 11 16371872801064104953 4073 2 18260553367383860074 4325135 7 18411138065166951604 4463277 17 18410012130810660513 5104073 3 18336834104079371995 6025842 7 18410576176539963558 9831232 110 17915468190069149230 9996256 80 18342455924734246463 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 494.42 21.29 2.83 0.7 10.27 1.53 -0.03 -1.31 -2.36 -4.46 0.06 0.5 0.04 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1065.282 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 6 54 40 84 74 36 5 53 55 47 61 30 78 29 12 10 21 83 43 18 25 7 3 60 57 52 4 56 81 49 16 20 58 68 79 13 77 14 33 23 76 24 67 70 82 71 19 34 50 42 11 66 35 51 80 73 31 8 59 37 62 48 39 69 64 45 46 26 28 72 22 38 75 27 63 15 9 85 2 41 44 32 17 1 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 10 -0.07 11 0.14 12 0.12 13 -0.02 14 0.72 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.57 5 0.59 6 -0.55 7 -0.42 8 -0.23 9 -0.88 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 cation 1 9 donor 5 5 7 8 10 11 rings 6 12 15 16 17 20 21 rings 6 13 18 19 22 23 24 rings 26 0 0 0 0 0 0 0 1 7