5308230 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 17 16 8 7 7 7 7 7 6 6 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 21 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 19 20 18 9 10 13 11 12 15 16 18 47 8 20 24 22 11 30 31 12 32 33 34 35 36 37 14 38 39 16 40 41 42 43 44 45 46 20 21 22 19 21 48 23 25 26 49 50 51 27 52 28 53 29 54 29 55 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 50 51 52 53 54 55 4.5937 1.6379 -1.0091 -4.6723 -7.0212 -1.1915 4.0378 4.5887 -4.5711 -5.9684 -5.7247 -7.1226 -3.5725 -3.626 -8.1205 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-2.1672 -2.6776 -1.2993 3.1745 2.5879 1.8045 1.0194 -2.107 -1.6114 -3.1205 -0.133 -0.0602 0.5172 0.5511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050FF4600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 10519697961209135589 10556698 54 18119238459947651269 10838868 217 18056187215135797872 10864689 126 18115868491183391501 10904742 38 18262231235445238769 11017883 126 17416969418056200831 11374522 34 17762332922512082001 11386260 185 18272655602140077462 11479125 193 18271514403518184029 12047536 79 11674872274213907807 12769317 202 18201445839110145776 13008946 113 18115593777150284628 133061 13 18188759669158831997 13402501 40 18260550021846779757 14347329 18 17168726144859464230 14428016 6 18342172276451635601 14556957 393 17275113795321403585 14739800 52 17822281354505624203 15003188 100 18410859849912143271 15198563 99 17767151730410571342 15530120 55 17774421881202115349 15629462 23 17405152825006198766 15721738 15 18272927262843282305 16988056 13 18340215107310459428 19053607 189 17968100862592567517 19246450 95 18193538169196092784 19304152 47 17467078874792229000 20715895 44 18410291432517907312 20737093 193 14827909041546970201 21033648 144 18196952151671974610 21033648 29 17967542293415843883 21049683 118 17385716981310676467 21133410 127 17901393612426552692 21388113 180 18337674225352500656 21859007 373 18113898247602843286 21968339 14 18131631192884524184 23516275 100 18261102019887954557 23559900 14 18200051607059483930 23569914 2 17244659526772050349 2838139 119 18261105249860680451 3388396 114 17918004883701128408 3459 39 16877653557415503903 376196 1 18337394941136516106 42767 28 18264487287614169841 437795 96 18264209286664758041 4403749 210 17766552835433627656 44317340 157 18342182163556144931 60123966 16 18272380762977906006 6086070 43 18336834091469666218 6608658 132 16752418405564747396 9555976 147 13046222724862096101 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.75 18.94 6 1.63 36.21 3.45 0.04 18.31 7.75 -10.29 -0.41 1.3 -0.8 6.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1207.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 13 32 25 65 73 49 46 14 71 3 50 77 66 48 44 76 87 33 45 86 53 43 8 18 38 23 61 64 62 63 19 56 58 40 72 24 80 35 6 16 52 39 4 54 1 68 51 28 17 27 69 82 34 47 70 12 30 78 31 7 74 36 60 37 15 29 21 11 22 10 84 85 59 79 67 41 42 55 9 75 83 81 5 26 57 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.27 15 0.27 16 0.3 18 0.71 19 -0.05 2 -0.08 20 -0.11 21 -0.15 22 0.23 23 0.05 24 0.26 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 4 -0.81 47 0.37 48 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 0.31 8 -0.71 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 8 acceptor 5 2 17 19 20 21 rings 5 7 8 17 20 22 rings 6 23 25 26 27 28 29 rings 6 4 5 9 10 11 12 rings 29 0 0 0 0 0 0 0 1 2