46861533 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 16 8 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 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 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 18 19 20 21 23 23 24 24 25 26 26 26 27 27 27 28 28 29 29 30 31 25 31 12 22 9 10 12 7 11 14 17 22 41 8 21 13 32 33 15 16 12 34 35 24 25 21 23 19 36 20 37 19 20 22 26 27 38 39 40 28 29 42 31 43 44 45 49 50 46 47 48 30 51 30 52 53 54 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 0.1378 1.672 -5.9653 0.4813 4.137 -4.3672 5.2467 6.0549 0.4995 -0.7268 3.0182 1.6847 0.1307 4.1957 -0.7257 -1.9352 -3.1418 -6.7143 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1.4369 -0.4394 1.9454 2.4427 2.1814 -0.205 -1.5675 0.92 3.0202 2.8001 1.938 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.5795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10622 236 17630065968499079090 11456790 92 18337656565701909979 11646440 116 18334569140317771023 117089 54 18124310773544008182 12166972 35 18131347497140793821 12422481 6 16950285117850501945 12516196 113 18408323267759487782 12539745 222 17749944609501094474 12788726 201 18337667611571875858 13383668 262 15410336512678099963 13533116 47 17917712383416351814 13631057 29 18342454872710001708 13726171 33 17967805107714949384 13782708 43 18200878371120667343 13899415 154 18411413990576397651 14068700 675 18271812358399921298 14400156 413 18129954356101496981 14955137 171 18408888408547377499 15347590 135 18337965502473177560 15420108 30 16953952912499857964 15927050 60 17834111940337425422 19301679 30 18263357147878553407 19309040 13 5255252805107266410 19315092 285 17560537204218176402 20775438 99 13614250277770853552 21033648 29 16515683381590180451 21344244 78 17313380089939206929 21639891 77 18336836398062341137 21703447 108 17615695033606730359 21792965 20 18125755385882376699 23522609 53 17914585424129431149 23559900 14 17632015222758729159 25269216 80 18190444143607841342 27425 322 6483352222756304661 3411729 13 17898575272198271640 345986 75 18341622541774740234 397830 11 14707494621102889111 4112364 45 14635158850363989019 46194498 28 15554446250013624150 469060 322 18189321532406114256 6086070 43 18336838528924561589 6697151 62 18262817168248552989 9981440 41 16737794772171808964 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.17 16.53 4.75 2.02 18.67 6.72 -0.83 -22.33 -2.31 0.33 -3.57 -1.67 0.45 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1291.411 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.3 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 27 105 26 56 66 54 79 45 6 107 51 29 48 82 18 74 119 114 41 7 68 49 118 65 14 62 35 84 67 34 112 63 95 116 73 109 90 111 11 77 50 47 60 30 12 85 87 70 100 8 58 113 53 83 78 96 80 76 81 24 23 5 99 120 89 28 64 55 97 43 57 108 20 69 13 72 88 61 86 17 59 38 10 21 98 52 25 71 46 110 2 3 115 42 19 94 39 32 92 101 22 103 31 36 75 16 104 33 106 4 93 15 40 102 117 44 91 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 0.12 11 0.32 12 0.57 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.23 22 0.57 23 -0.15 24 -0.15 25 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 36 0.15 37 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 0.31 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.42 8 -0.23 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 18 26 27 hydrophobe 5 1 13 24 25 31 rings 5 5 7 8 14 21 rings 6 10 15 16 17 19 20 rings 6 14 21 23 28 29 30 rings 31 0 0 0 0 0 0 0 1 2