23733181 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 16 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 24 25 25 26 27 27 28 28 29 29 30 23 25 17 24 7 13 14 15 16 17 21 24 53 8 9 31 10 32 33 11 34 35 12 36 37 12 38 39 40 41 15 42 43 16 44 45 46 47 48 49 18 19 20 21 50 22 51 23 23 52 26 26 27 28 29 54 30 55 30 56 57 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 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 4.897 -0.9852 4.4673 -4.0793 -1.8995 3.007 -4.9671 -4.8893 -6.3933 -5.8844 -7.3877 -7.3064 -2.6912 -4.1857 -1.7455 -3.2791 -0.8558 0.5227 1.1576 1.1996 2.4676 2.5161 3.1632 4.0021 4.8538 4.428 5.2831 4.44 5.2832 4.8613 -4.6706 -3.9073 -5.0872 -6.7018 -6.5001 -5.5941 -5.8514 -8.4054 -7.1852 -7.9821 -7.65 -2.3621 -2.5588 -5.1848 -3.928 -1.9735 -0.7178 -3.3304 -3.6101 0.6155 0.7217 3.0371 2.5461 5.6224 4.1162 5.6153 4.8627 1.0892 3.8508 -1.0793 0.0797 1.9373 0.3001 -0.9202 -2.1992 -0.3672 -3.249 -1.4188 -2.6966 -0.4042 1.338 0.6314 2.4073 2.7558 2.2917 1.5286 2.6155 1.0551 2.1921 1.4184 -0.6613 -0.6778 -1.3447 -1.4243 -2.7485 -2.8187 -3.4812 -1.1673 -2.6782 -1.9801 -0.011 0.465 -3.591 -4.1246 -1.0148 -1.6558 -3.4515 -2.4897 -0.6424 -1.2977 1.7779 1.1883 0.7769 0.2671 3.3226 2.6626 1.2807 3.2135 2.4921 0.4424 -0.9292 -3.287 -3.3855 -4.5666 0.7018 -0.666 -2.8603 0.3584 0.3176 -1.7731 -0.1949 0.6424 -0.2368 0.1538 -0.7228 0.1078 0.3562 -0.3946 0.9682 0.2127 -0.1204 0.0851 -0.8943 1.254 -0.7086 1.4318 0.4532 -1.7979 0.5939 -0.5565 1.7015 -0.5923 1.6638 0.5164 -1.2251 0.5841 1.6999 0.755 -0.9395 -0.8474 0.8122 -0.6772 -1.7749 -0.3098 1.1289 -0.664 0.9714 -0.3425 -1.4513 2.0314 0.904 -0.3863 1.2271 -1.806 2.0253 2.339 -2.6695 2.6091 -1.4801 2.5287 0.4823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016A23BD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.687 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17968938565914620610 10981352 41 17989204875954150695 117089 54 18269839722718470046 11796584 16 18191862328043038456 11963148 33 18267013054216293246 1200032 147 12607114176091122354 12047536 79 17203604878659834289 12342043 65 16915119325916312958 12422481 6 17346606270383725743 12623949 98 18201444709128090932 1361 4 18410008836248893890 13627167 48 11891596972409714647 13782708 43 18114178692452190695 13885169 86 9655577439658052711 14211702 104 18412826893557367755 14216079 64 18412261766598872231 14251751 18 18339356375153037920 14347332 77 18407759223132529909 14848178 5 18336542699486405716 14866123 147 18340493241066760625 14950920 106 14907621117255816430 15183329 4 18334863831235944631 15475509 35 18272361014443940184 15510800 12 18201721725722844830 16096371 109 12894531909680562709 17134984 74 18261400004554386966 18393751 57 11455897966916707845 19301679 30 18342744057121516121 19304671 126 14345801551845340030 1979834 28 16917352524068409046 19958102 18 18040989662072964623 20691028 202 8718560402242529887 20775438 99 17604158094783291690 208703 8 18337665317865057426 20982279 24 15838468667456691726 21223535 225 14779825993208403846 21315764 119 17676481757729211687 21585481 104 16660359256509401087 21585483 132 17913473912896312767 23559900 14 18336819914393726617 25122255 55 18410858793740156353 25222932 49 18413386562430153102 2748736 6 9727633869754471539 316301 35 18411980269145213248 32027 91 18411411848300242473 3472631 163 8790893986256721993 354706 35 17968956300172260882 437795 139 18337103484354499346 439807 62 18335419076039006011 44317340 157 12324235075317715945 50009960 94 18265308729499347354 5104073 3 17988929968151448745 5223283 242 11821484371191040929 563151 248 18197236767129408297 5718773 13 18410004429881453987 59682541 52 15140952941935214066 6201320 77 17170429396805395395 6201460 15 17681541546235993458 6697151 62 18059558214564652061 7970288 3 18337106873632321483 9831232 110 18263080084608234927 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.55 18.63 4.47 1.53 23.83 0.51 -0.62 20.32 0.3 -0.16 0.77 -2.88 0.36 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 89 82 80 38 73 68 45 88 59 69 85 48 14 24 81 90 42 60 86 26 32 57 70 29 64 39 9 77 46 76 75 23 79 61 53 43 49 35 54 50 33 78 13 12 63 18 34 31 16 56 67 19 84 87 2 20 51 28 5 25 65 10 52 36 40 62 74 44 71 22 11 66 58 17 7 55 8 37 83 4 27 41 30 72 15 6 21 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.2 13 0.27 14 0.27 15 0.3 16 0.3 17 0.54 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 0.1 24 0.54 25 0.1 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 4 5 13 14 15 16 rings 6 7 8 9 10 11 12 rings 7 1 6 21 23 24 25 26 rings 30 0 0 0 0 0 0 0 1 2