49792474 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 6 14 12 9 12 34 21 26 6 8 11 7 12 13 14 15 10 27 28 16 29 30 17 31 17 32 33 18 21 19 20 35 24 36 22 37 23 38 39 25 40 25 41 26 42 43 44 1 1 2 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 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 -0.1809 -2.6251 -2.5087 4.9153 1.6813 0.2917 -0.4875 2.065 -3.9328 -4.5671 2.3538 -1.9351 0.2019 0.9003 3.3622 -3.972 1.597 4.3112 -4.5177 -2.8755 3.7106 -3.9669 -2.3246 5.5618 -2.8704 5.8118 -4.408 -4.0762 -4.4585 -5.6473 3.4373 -0.3431 0.6762 -1.9043 2.1051 4.0928 -5.3706 -2.4441 3.0195 -4.3914 -1.4711 6.3168 -2.4413 6.7717 0.006 -3.2228 -1.3545 2.2842 -1.251 -1.2604 -2.4116 0.1083 -1.1955 -0.2964 -2.4729 -2.3708 -3.6152 0.8272 0.7163 1.0901 -3.648 0.3657 2.0997 1.3617 1.6723 3.3811 2.6429 0.9732 3.6526 1.9176 -2.1821 -0.7735 -0.753 -0.2273 -2.5174 -4.5532 1.8759 -0.6955 -4.5993 -0.3761 1.8997 0.5865 1.99 4.1671 2.8545 0.7162 4.6501 2.4206 0.1819 -0.6127 0.7558 -0.887 -0.054 0.009 -0.0922 0.0905 0.9441 -0.1144 -0.2307 -0.0206 -0.2675 0.2299 0.1001 -0.142 -0.3358 1.054 0.6508 -0.9602 -0.8403 0.6253 -0.9856 1.0386 -0.1929 0.0561 0.9233 1.9449 -1.1069 0.0653 -0.2869 -0.3504 0.3666 1.2373 -0.4719 1.8183 1.2938 -1.5878 -1.616 1.243 -1.6231 1.7726 -0.2126 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C5DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9387 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18201167624050601057 10411042 1 17618222149197992827 10670039 82 18334871536333395348 11135609 187 18264756689754797133 11513181 2 18200877271160608367 12107183 9 18263066748798208290 12390115 104 18341062873197762968 12422481 6 17968085375219559124 12596602 18 16951120802078808673 12788726 201 17975427020405880348 12978246 48 18335420196508921216 13140716 1 17904203976757028283 13757389 114 17979932823552154798 13773456 30 17827617181114049517 14068700 675 17699003217641788471 14251764 38 18335981948123801529 14251764 75 18056489340035582217 14466204 15 18412257359477396736 14508225 48 17478881045057713663 14713325 29 18336266854943282331 14790565 3 18410296951788291472 15021287 119 17312813884601379300 16087824 20 18341329003512339975 17818456 19 18190744335329042268 18785283 64 18119810214314483454 19611394 137 17681846442444575547 20101258 96 17470179514182489178 21033648 29 18201144547038969168 21033650 10 18118989085766798942 21756936 100 18271516572529208340 21796203 349 16901068524606135650 23559900 14 18053378799727423346 3117164 225 18116700834307710274 350125 39 18337957797064314950 469060 322 18193578846345841843 5047190 48 18408324376066876012 5104073 3 18262806146956108091 6287921 2 18118134575700010045 6371009 1 18338220674099638460 6700243 42 17335381540685853142 7808743 9 18411416241181238152 9862522 239 18339633529429864078 9981440 41 18408041810231724195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.37 11.3 4.98 0.93 6.32 1.75 -0.03 -10.65 -1.65 -2.05 0.73 0.09 -0.28 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.511 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 72 70 23 14 76 60 69 45 22 83 39 65 6 17 30 53 38 67 85 77 57 42 36 55 73 10 21 62 84 43 58 87 4 81 2 8 31 25 64 86 50 15 29 46 56 33 66 19 61 88 37 35 52 75 51 68 54 11 49 13 71 26 27 59 34 3 82 32 48 24 47 28 74 18 44 79 12 41 80 63 40 7 5 9 78 20 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 0.14 11 -0.15 12 0.54 13 -0.15 14 -0.01 15 0.05 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 3 -0.73 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 0.14 7 0.09 8 -0.05 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 8 14 rings 6 16 19 20 22 23 25 rings 6 4 15 18 21 24 26 rings 6 5 6 7 11 13 17 rings 26 0 0 0 0 0 0 0 1 2