5281417 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 21 22 22 23 23 13 14 14 16 10 32 11 33 12 34 15 35 20 24 18 39 24 11 12 25 13 26 14 27 15 28 29 30 31 17 18 19 36 21 20 22 21 37 23 38 24 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 10 3 11 12 25 1 1 11 4 10 13 26 1 1 12 5 14 10 27 2 1 13 1 11 15 28 1 1 14 1 2 12 29 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 1.7534 0.7519 5.4474 4.9899 3.0019 1.2039 -4.4664 -0.5015 -6.3609 4.1753 4.0958 3.0663 2.6733 1.7045 2.5422 -0.5367 -1.2123 -1.1618 -2.5278 -3.1396 -2.4741 -3.2807 -4.5373 -5.2067 4.1365 4.4221 3.2938 2.3756 1.4151 3.1988 2.7691 6.1287 4.704 2.8022 0.6295 -0.7293 -2.9766 -2.8077 -1.0909 -5.1056 -0.4945 1.5963 1.0068 -1.8465 2.4628 -3.1718 -0.2182 1.4774 -1.0307 0.4136 -0.9011 1.3756 -1.4649 0.6814 -2.7146 1.149 0.7524 1.0911 0.2924 0.24 0.6338 -0.1338 -0.5662 -0.6305 0.2346 -0.7342 1.8064 -1.7288 0.4187 -3.5178 -2.5012 0.3668 -2.0065 2.1005 -2.4475 0.8176 0.5819 -0.0952 1.3675 -0.8859 0.4893 0.2257 -0.4943 -0.5646 -1.2559 0.7827 0.6426 2.7009 -0.3552 -0.7593 0.0169 -0.3333 -0.014 -0.3154 0.8508 0.3285 -0.8264 1.5737 -0.7377 0.512 1.6711 -1.9049 -1.7728 -0.4604 -1.8409 1.0508 0.6491 -1.038 -1.3412 0.5043 1.9006 -0.7627 -1.4802 -2.1359 1.0851 -1.7981 2.6326 -2.8799 3.4667 -2.6394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050968900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.214 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17386014927307241374 11796584 16 18130788980142254591 12236239 1 18131075921805360385 12553582 1 17346306107888297549 12596602 18 17847062189909974576 12788726 201 17775576316713130513 13009979 54 17843398475881346666 13836976 161 18186805815990137124 13911987 19 17969805127427956452 14251757 17 17530959142866054931 14659021 117 15953547796412630778 14787075 74 18060412556499937296 15183329 4 18336255749028026581 15375462 189 18131345311007551913 15537594 2 18272928354049253039 17134984 74 18262507217407028523 17138139 8 17984405593271590103 1813 80 18130798862192563829 18222031 100 16271633564575812349 200 152 18413108355253758401 20028762 73 18342455894781336766 20511986 3 18201715111784562033 20645477 70 18113616781236893396 20715895 44 7996323125658723111 21285901 2 17313095333058654799 2297311 6 16128389180824009544 235170 7 17603575314543988559 23557571 272 15410627972725889241 23559900 14 15936128547895170168 23596394 208 17821442435232850566 23598288 3 17844529894625810345 238 59 18040152890399936306 2838139 119 9366801628788652187 2871803 45 18334295344816308766 3004659 81 18412822469482674503 33382 64 18335704975090669939 351380 3 17989202655550984439 4098825 35 18187922847080014605 4340502 62 18339071717985511680 4409770 3 15749478030280312097 46194498 28 17530965829966644349 59682541 52 18117533216507857319 602551 16 16200426983530877062 7970288 3 17489579078489658479 8863177 126 17699563951539836687 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.08 11.61 2.27 1.66 4.26 1.27 0.48 3.62 -4.08 -2.85 0.48 1.35 -0.48 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 9 26 67 41 59 44 68 43 48 47 16 13 63 65 64 40 31 70 25 23 19 62 61 57 53 7 55 76 71 73 1 10 52 66 45 8 12 50 21 3 72 74 20 75 51 27 36 15 60 35 17 14 49 46 5 28 38 33 4 56 69 24 39 6 30 22 42 58 37 34 11 29 54 32 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 0.08 19 0.03 2 -0.36 20 0.08 21 -0.15 22 -0.18 23 -0.14 24 0.71 3 -0.68 32 0.4 33 0.4 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.68 40 0.15 5 -0.68 6 -0.68 7 -0.23 8 -0.53 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 7 19 20 22 23 24 rings 24 5 5 0 0 0 0 0 1 3