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1.1386 -0.1511 1.0096 -1.1467 -1.1245 1.3396 -0.6889 1.1395 1.7411 -2.5061 -1.1069 -1.8869 -1.28 1.175 0.2173 1.0128 1.9376 0.4435 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0271712F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.5753 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18409729582329697944 11101153 10 18341326765379795069 11456790 92 18187926110627464426 11479125 193 18266467692322735665 12925494 130 18264768946873053906 13878862 14 18263342798629571118 13944108 23 18410300220501614460 14117953 113 18199754656840209068 14400156 260 18334576846644530984 14849402 71 18408886204827948635 15183329 4 18060704974763180497 15320295 44 18130500912232794591 15326921 28 17260455398579709640 16067689 134 18126303951637941441 16087824 20 18338801101087058520 16112460 7 18410858750184413208 16990350 14 18050002487856858216 19053607 189 18196361748704446072 19302320 297 18340775823632940825 20715895 44 18272651221010269082 21298829 104 18342736334459153008 22122407 14 18411707611841882443 2838139 119 18273208703839438271 3103668 31 17832993746255760414 3986486 107 18270702934504683052 4144715 1 18189628287671540427 44555599 121 18342739594428812807 4760202 170 18120640354668894141 50080093 196 17979091396103280313 5223283 242 17770244685693246215 53794403 172 18409450323012630324 57724786 102 18409162246823777006 58902169 19 18130777920079689359 5951187 136 18342749506976157222 6371009 1 18200594700676878505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.26 20.36 6.33 1.21 34.39 7.6 0.13 11.1 -0.7 -8.72 -0.57 0.72 -0.45 -2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 104 84 85 61 116 79 124 49 57 44 113 76 4 47 60 30 5 43 24 72 55 73 34 63 50 120 37 10 56 107 65 21 105 82 109 110 80 62 45 91 54 25 94 118 59 75 23 41 81 106 2 103 8 67 112 9 58 51 36 121 70 27 74 20 92 35 119 33 93 89 53 22 66 48 12 125 46 101 31 52 39 16 108 29 42 19 90 114 6 97 83 78 26 98 15 102 7 14 99 87 38 95 77 32 40 68 122 86 117 11 3 64 69 111 18 100 71 28 88 115 123 17 13 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.24 10 -0.2 11 0.36 12 0.12 13 -0.02 14 -0.11 15 0.62 16 0.12 17 -0.3 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 0.77 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 0.14 34 0.63 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 55 0.5 6 -0.57 7 0.33 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 12 15 22 rings 5 7 10 17 18 21 rings 6 13 23 24 30 31 32 rings 6 16 19 25 26 27 28 rings 34 0 0 0 1 0 1 0 1 2