4107743 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 16 8 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 15 15 15 16 16 18 18 19 19 20 21 21 21 22 22 23 23 24 25 26 26 26 14 20 12 13 17 8 9 12 13 15 36 17 18 40 10 11 27 13 28 29 30 31 32 33 34 35 14 16 17 37 38 19 39 22 23 20 41 42 24 25 26 24 43 25 44 45 46 47 48 49 1 1 2 2 2 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 1 1 2 1 2 1 1 2 1 1 1 1 2 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 43 44 45 46 47 48 49 -1.5037 -4.7803 -1.5097 1.3218 -3.8662 -0.6326 2.8996 -4.7765 -2.8867 -6.2158 -4.6323 -3.9449 -1.6168 -3.0095 0.665 -3.1539 1.6464 4.076 -2.0133 -1.0406 6.3954 5.2553 4.0566 6.4148 5.2163 7.6357 -4.5004 -2.6519 -3.2648 -6.6017 -6.3012 -6.875 -3.5983 -4.9532 -5.2459 -0.8183 0.579 1.0163 -4.0338 2.9997 -1.9111 -0.0797 5.2839 3.1835 7.3269 5.1894 7.6938 7.6548 8.5301 1.9205 0.9869 -1.5282 0.1585 -0.561 -1.6079 -1.5436 -1.6652 -0.8386 -1.2985 -2.027 0.7286 -1.3427 1.7577 -2.1464 2.6702 -1.0233 -0.8258 3.5144 3.2147 0.5883 -1.5133 0.5686 -0.8062 1.2756 1.3434 -2.5487 0.0426 -1.5965 -0.4807 -0.9937 -2.16 -2.2765 -1.2243 -2.9043 -1.4095 -2.7875 -2.7363 2.7322 -2.5565 4.3008 3.6931 -2.5997 1.1702 -1.353 2.362 1.5024 2.3181 0.8004 -0.8878 -1.4069 -0.7999 0.7817 0.053 1.351 0.4184 -0.2942 1.0616 0.0457 -1.7667 -0.5381 0.4098 -0.089 1.0114 0.9328 0.7294 0.0962 1.0614 0.1331 -0.5389 -0.1915 0.0664 -0.509 -0.251 -0.8791 0.2941 1.6639 1.7574 -0.57 1.0945 -0.1069 -2.0204 -2.4367 -2.0007 2.33 0.1282 1.8634 1.5606 0.4184 1.7977 0.0064 -0.1724 0.2765 -0.7333 -0.2732 -1.9605 -0.3797 -0.5553 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EADDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.32 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10454371 7 18412554210590027148 10595046 47 18410293584613085146 10670039 82 18408322168843829040 10730089 173 18409449185083296934 10871710 139 18409728422688157553 11101153 10 18410015472126522204 11477941 20 18200865266294544204 11578080 2 16126988296226734953 12107698 1 18342738550509283932 12166972 35 17822012051075651581 12596602 18 17022901263847600666 13631057 29 18411979161186179473 14394314 77 18408893910411650281 14931854 50 18334006194479741989 15183329 4 18114182996130721106 15348495 7 11314320477041432934 15575132 122 18334289843010571751 15876981 60 18338518646419922863 16994733 274 15647880537029670149 20775438 99 17046514611890198423 21236236 1 18409735036642413768 21403212 168 9943540617736946871 21623110 236 18261118460631560565 221357 26 18343020008458872336 23559900 14 18339070583724463665 255183 451 17766265854451268487 3117164 225 8430303637352854638 335352 9 18411974768605507685 4258327 124 16299250049659908974 469060 322 16588029004276513518 497634 4 18411137987420015189 531348 171 18129101130424425030 57527585 21 17771324410775779213 6299153 45 17968933064804936626 7237137 82 18341896272946651312 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 17.05 3.39 1.19 24.84 2.59 -0.13 -1.53 -5.85 -3.3 0.54 -0.96 -0.14 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.587 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 85 90 33 9 93 66 78 13 10 40 7 4 94 75 71 76 65 110 26 69 43 77 47 22 15 6 17 54 59 52 23 108 30 70 56 99 51 92 64 38 44 88 20 57 12 58 79 95 36 81 41 100 86 11 49 68 107 74 82 97 5 3 62 48 55 103 31 46 18 98 63 32 60 19 80 25 39 101 35 53 14 27 105 29 34 87 72 42 2 84 28 16 61 45 102 24 89 91 96 8 21 83 111 109 106 104 50 67 37 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.08 12 0.71 13 0.57 14 -0.05 15 0.36 16 -0.15 17 0.57 18 0.12 19 -0.15 2 -0.57 20 -0.11 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 3 -0.57 36 0.37 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 8 10 11 hydrophobe 5 1 14 16 19 20 rings 6 18 21 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 4