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1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 10 14 46 1 1 16 3 15 19 50 1 1 17 7 21 20 51 2 1 22 8 27 25 62 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8.0981 -2.5236 -3.2439 2.0898 1.1449 -3.1321 -1.3548 0.9186 1.1152 -4.8825 -6.0551 -5.4593 -3.5327 -2.4344 -3.9803 -3.3813 -0.3088 -1.215 -2.0481 -0.1458 1.0336 2.0511 -2.7968 -2.2137 2.9613 -2.1225 1.4286 -2.9215 -1.1734 0.3037 4.3321 -1.7282 -2.4344 -1.8327 4.6019 5.3333 5.8728 6.6041 6.8739 6.1581 -5.0562 -7.0198 -5.9033 -4.9061 -6.0251 -3.5579 -3.1094 -4.1096 -4.9693 -4.1117 -0.6124 -1.8194 -1.552 -0.1688 -1.6599 -2.1601 -1.2815 0.2819 0.5247 -1.1114 -0.0032 2.593 3.0778 2.5324 -3.1327 -1.835 -1.33 -1.419 -3.3972 0.6144 0.5047 1.384 -1.2686 -2.5287 -1.4547 3.8245 5.1349 7.3836 6.7714 6.6896 5.2379 -0.9219 2.7655 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-3.2927 -1.7486 -0.9294 0.7585 0.0774 0.1235 1.2991 -1.1088 -1.7456 2.4003 3.1416 2.781 1.0486 -2.1114 2.9287 1.1878 2.4845 2.2173 -1.7234 0.432 -1.3029 0.1786 0.5945 -1.8645 -0.1313 -1.1265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BB5A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.6079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 1005 18118423760311912569 10290309 65 17975690593822095493 10838868 158 17901670685292905834 11285246 1 18188485920885932434 12107698 1 18270677692517497517 12608794 3 18126031427693855299 13761468 95 17968926501129933895 14279260 333 18336257960746636862 14659021 117 18410847768316858872 15297060 5 18271246006943360313 15444296 8 18198349652599560935 15890870 6 18337951165424158173 16993438 75 18411421751698735894 17909252 39 17907018731151151520 19301676 85 18411979135247454135 19311894 1 18410853282790908203 19319366 153 18042122064122281193 20764821 26 17467344956653486681 21344244 181 18196662799882842354 21792965 215 17344603029276090904 3383291 50 18412266134285122299 3610482 184 17895776061775290702 404807 14 17905892831445853955 4073 2 18411417328688827940 42626532 9 18265615562205203154 463206 1 18409450297190644292 49967989 163 18338531806774996886 57527452 28 18188220780118553125 70251023 43 17834394897099341835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 772.51 13.86 8.9 1.69 26.79 4.91 -0.18 -0.96 3.42 -11.77 -0.81 -1.24 1.15 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1610.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 438.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 3 27 43 23 42 44 36 38 34 48 22 32 9 45 39 4 31 35 16 28 7 37 49 20 47 18 40 41 33 10 17 26 21 2 6 46 50 15 12 8 25 29 19 24 11 5 13 30 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 17 0.36 18 0.3 2 -0.57 21 0.57 22 0.36 23 0.08 24 -0.14 25 0.14 26 0.14 27 0.57 28 -0.15 3 -0.36 30 0.3 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.15 39 0.19 4 -0.57 40 0.14 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 47 0.36 5 -0.57 6 -0.9 61 0.37 69 0.15 7 -0.66 72 0.37 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 23 24 28 32 33 34 rings 6 31 35 36 37 38 39 rings 40 4 4 0 0 0 0 0 1 18