9600346 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 8 8 8 7 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 11 12 13 14 14 15 17 18 19 19 19 20 20 20 21 21 21 22 23 23 23 10 19 12 22 22 9 16 17 6 16 30 18 8 16 17 37 38 12 13 13 14 18 15 24 15 25 26 20 27 21 28 29 31 32 33 34 35 36 23 39 40 41 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 5 18 27 11 2 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 -2.9636 -4.7233 -4.8803 5.2739 2.9512 1.6598 4.0237 5.3421 5.6858 -2.4991 -0.6401 -3.3824 -1.128 -1.5233 -2.8945 4.0126 6.0758 0.7894 -2.6819 7.5435 -3.7866 -5.3954 -6.8592 -0.4503 -1.1585 -3.5768 1.1151 -2.6175 -1.7241 3.1255 7.9755 7.9829 7.8338 -3.5964 -3.8736 -4.7528 6.3188 6.1821 -7.2804 -7.3727 -7.0027 1.5666 -0.5788 -0.2535 -0.4364 -0.8263 -0.4429 1.3233 1.7294 -1.77 0.3053 -1.1918 -0.7713 0.0949 -2.2685 -2.0581 0.03 0.6608 -1.4112 2.5455 0.6069 3.5806 -0.3154 -0.1192 0.9418 -3.277 -2.9016 -2.4531 2.086 3.0243 -1.8171 1.607 -0.0315 0.2197 4.3551 4.0533 3.1118 -2.1061 -1.8757 -1.0266 0.0837 0.7349 -0.7977 -0.6381 1.6747 0.1928 0.0517 -0.1138 -0.1654 -0.1119 0.4188 -0.5763 -0.2025 -0.4957 -0.4297 -0.1218 -0.2682 0.0189 0.1037 -0.0487 0.2006 0.2361 0.2019 0.5662 0.3043 -0.5039 0.0548 -0.205 0.1294 1.1949 -0.0304 0.2086 0.1295 -0.5367 1.2177 0.9501 -0.7821 0.4162 -0.3059 1.3028 -0.1351 1.2483 -0.3621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00927D5A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.2861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968095361018405400 10595046 47 18337105765752266158 10730089 173 18413388735003187624 12390115 104 18200606778478563137 12596602 18 17385442145772850720 12916748 109 18409451375606431654 13073987 5 18335979779824660938 13140716 1 18191875732920630287 13167372 99 18412545379989229032 14341114 176 18333452049578620286 14933364 13 18410294722763464446 15183329 4 17989490727502425322 17844677 252 18410859824374194782 20281389 69 18411698785873739752 20645477 56 18411980269124244239 21236236 1 18412261705715326365 22224240 67 18333454253456512747 23198884 109 16558755619942430275 23559900 14 18341042034417031730 283562 15 18409445848595386355 350125 39 18412263930814516217 3545911 37 18409728478638776894 4073 2 17968098681508751714 4214541 1 18409162212859696932 5104073 3 18115305553687727706 54446538 1 18408884044923752308 59682541 35 18187651349074689491 9996256 80 18342737420595352679 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.84 18.24 2.64 0.79 22.73 2.02 0.13 3.72 3.1 -2.52 0.01 -0.77 -0.01 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.608 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 72 65 55 11 18 6 42 41 67 77 46 73 12 20 50 53 78 22 48 75 76 13 63 70 81 30 28 25 58 5 29 23 32 26 59 66 69 37 31 54 64 21 57 8 80 4 33 62 49 14 60 16 38 44 68 7 43 52 45 74 3 56 10 36 27 40 61 35 51 9 17 47 79 2 71 34 24 15 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.08 11 0.09 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.01 18 0.3 19 0.28 2 -0.23 20 0.18 22 0.66 23 0.06 24 0.15 25 0.15 26 0.15 27 0.06 3 -0.57 30 0.4 37 0.36 38 0.36 4 0.45 5 -0.44 6 -0.49 7 -0.34 8 -0.34 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 9 donor 4 4 5 7 16 cation 5 4 7 8 16 17 rings 6 10 11 12 13 14 15 rings 23 0 0 0 1 1 0 0 1 2