10233 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 17 23 16 40 20 44 22 24 6 8 12 7 11 25 10 13 9 26 27 10 28 29 15 14 30 31 32 33 34 16 35 18 19 17 36 17 20 37 21 38 22 22 39 41 42 43 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 6 5 7 11 25 3 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 3.9028 3.6297 -1.5672 -3.9551 -0.433 0.3271 1.2863 0.3629 0.7245 1.4717 -0.6877 -0.9308 2.0442 -1.5537 2.3391 2.9183 3.0585 -1.1569 -2.747 -1.9622 -3.5522 -3.1598 3.3603 -3.7197 0.9504 1.2683 -0.2175 1.3403 -0.1799 -1.3184 -0.1853 -1.598 -1.5242 -0.114 1.9614 2.4614 -0.2453 -3.075 -4.4856 4.2112 4.163 2.5744 2.961 -0.711 -3.8853 -4.4246 -2.7011 -1.9378 -1.1885 -2.959 -2.2833 2.8621 2.2681 1.1428 2.9299 1.5204 0.7885 1.7414 4.2044 0.4749 0.6702 -0.2592 -0.5562 -0.9296 -0.6607 1.0147 -1.6578 0.0176 -1.3187 -3.2567 -2.6277 3.0463 3.5337 3.4034 1.5918 0.9537 2.5503 1.353 4.1955 4.6026 4.9064 0.7598 -0.5437 -0.9399 2.0484 0.2887 -1.8463 -3.951 -3.3267 -3.5373 -3.0027 -1.7611 -3.4147 -3.0063 -0.7587 1.9019 0.7506 -0.5018 -0.438 0.695 0.2979 -1.6692 -2.1266 -1.0497 1.728 -0.1133 1.2755 1.1371 -1.3916 0.927 -0.4052 1.2191 0.5108 0.6687 -0.0398 0.0393 -0.7915 -1.8657 1.1578 -1.5197 -2.4709 -3.031 -2.3805 2.1169 2.6231 0.7531 -0.9446 0.0898 2.3218 -2.4343 1.7375 0.4516 -0.5257 1.4833 -1.054 -1.5502 0.1884 1.21 -2.5137 -2.147 -1.9977 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027F90000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.4957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18044664087507812392 11221954 11 11350320080893677798 11578080 2 18115010953428961228 11582403 64 16113099191871581816 12156800 1 16332663963040546359 12403259 327 16915394190479496554 12422481 6 17325513011515191785 12553582 1 18335998535324441386 12633257 1 17201372762665149418 12788726 201 18262526866370458040 13004483 165 18337111159455879308 13681431 1 18116441512413420908 14863182 85 17909827978833134528 16752209 62 18045506304882899896 16945 1 18265617580597258352 18981168 100 14202229617308450433 20600515 1 18114168774750062802 20602899 9 17620752786777852576 20626108 58 18270107049998320619 20775530 9 18412548716736486023 21344244 181 17766540371279519333 21452121 199 18337105782183386768 21864079 5 11241964901976936395 23419403 2 17767076069201457281 23559900 14 18200031734076272712 238 59 17616819172449848415 26353 1 18040438797524505516 2637199 183 11170176619320274203 3027735 51 17905317438702280359 404807 78 15953557271300408887 463206 1 18129662048943010311 57527585 21 11532210699895910931 81228 2 18261116205942184928 90525 40 17463431416322849984 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.45 6.33 4.3 1.83 0.18 1.24 0.32 -7.02 0.69 1.03 1.34 -0.39 0.18 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1000.851 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 10 6 20 36 1 9 32 11 3 2 22 35 25 23 8 27 19 16 38 28 4 30 37 26 13 31 39 17 7 29 33 18 12 15 34 5 21 14 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.15 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.45 44 0.45 5 -0.81 6 0.41 7 -0.14 8 0.27 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 6 14 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 7 10 13 15 16 17 rings 24 1 0 1 0 0 0 0 1 26