44825295 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 16 8 8 8 8 7 7 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 2 -1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 19 19 19 20 21 21 22 22 24 24 25 25 27 27 27 2 3 6 13 23 26 27 9 10 11 12 14 18 23 43 11 28 29 12 30 31 32 33 34 35 16 17 21 22 16 18 19 36 20 37 20 23 38 39 40 24 41 25 42 26 44 26 45 46 47 48 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 45 46 47 48 -1.9564 -2.1062 -2.3443 -5.6755 6.9772 -0.3446 2.0692 -4.8222 -0.0735 0.241 1.4337 1.7524 -2.8109 3.3064 -3.9262 -3.2616 -3.0294 -4.1362 -4.5131 -3.7022 3.4203 4.4261 -5.0915 4.6538 5.6597 5.7734 8.0804 -0.5001 -0.5061 0.0427 -0.1936 1.6104 1.8677 2.2084 2.1455 -3.1022 -2.6758 -3.744 -5.3185 -3.8713 2.5567 4.3763 -5.0866 4.7359 6.4889 7.9249 8.3094 8.9558 -2.6971 -3.6648 -3.0155 3.8869 1.9408 -2.1167 -0.6442 2.2441 -0.9901 -1.8461 -0.8105 -1.6734 -1.2287 0.008 0.798 -0.3402 -0.9679 1.0448 1.9114 0.1853 1.3212 -0.6555 2.835 1.9708 -0.006 1.3071 1.2034 -0.0592 -1.1984 -2.6791 -0.9344 0.0513 -1.6882 -2.6265 -1.3981 -0.5228 -1.6575 2.4447 1.555 0.3895 1.86 -1.683 2.6288 2.9947 -0.5808 0.9407 0.3281 1.8599 -0.3525 0.7127 -1.7097 -0.3822 0.044 -0.3572 -0.1364 1.0674 -1.2947 0.9861 -1.4513 0.8604 0.1265 -0.0897 -0.4423 -0.8553 1.4924 0.912 -1.2502 1.9007 -0.5461 0.4121 -0.1722 -0.5011 0.4571 0.0006 0.5689 -0.9064 -2.2783 1.6676 1.41 -2.1049 -1.9473 0.5638 1.8469 -1.9123 2.2546 -1.8147 -1.8972 2.9516 -0.9275 0.7615 1.9665 -0.8553 0.8554 1.6208 -0.0483 0.5296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABFACF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.8066 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 9295010116331828948 105312 117 17418102048012829990 10554248 39 15410631311192286524 11135609 201 18271815567083604369 11370993 144 18186801348902798230 12107183 9 18191013526752326290 12422481 6 17240482472943159086 12895837 130 18409451413929172309 13103583 49 12685102432342608917 14251764 30 9582933784558583557 14251764 75 18197224646505026793 14294032 229 18202002153650863191 14950920 106 15936986235162423397 15021287 119 17168141295532471516 15064981 113 16916504719073225532 15183329 4 13470691430231488484 15510800 12 11097850770241749969 16120349 189 18335697192325132349 16993427 108 17027144434086834539 17780758 139 12612745809522214751 18927931 339 11458414743682652578 19438510 23 18261676965615435185 20775438 99 9579232759642542901 20982279 24 14708307165313904728 21033648 29 18263375719559006813 21054139 6 11095891471482382028 21130935 74 18262790896387459698 21307412 95 10015286989997461273 21401589 2 18340216206774354619 21756936 100 18412541037250031975 22393880 68 13038905478187283347 23522609 53 17531543083026506556 23559900 14 17988652839945742702 23569914 2 17270274921973537848 270888 7 18339078173353304893 2748736 6 18339917113235881073 2838139 119 18343297106811511452 4015057 19 12823013192578895058 4144715 1 18335993046963528674 4169191 19 17752481234461161244 474113 269 11675464958706214729 484985 159 9151179749212693461 5104073 3 17749104478905126594 5372103 7 17896863376092254485 57724786 102 18196375806036810379 6034566 193 18201443507249281113 6086070 43 16917057885439221394 6327066 14 18339637846272910517 636775 72 18195241355557749112 7226269 152 18272654554231815312 7808743 9 18411980265145391675 9981440 41 18410016528963043907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 16.8 3.71 1.37 25.21 0.16 0.06 17.28 2.41 -5.55 -0.42 -1.35 -0.35 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 4 11 31 20 45 9 21 27 30 22 32 49 46 50 29 51 17 3 48 52 28 25 39 14 40 36 24 35 37 10 41 19 38 2 12 8 34 18 15 5 44 47 43 26 42 13 23 7 16 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 -0.15 18 0.12 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.65 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.36 6 -0.85 7 -0.84 8 -0.55 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 5 8 15 18 19 23 rings 6 13 15 16 17 18 20 rings 6 14 21 22 24 25 26 rings 6 6 7 9 10 11 12 rings 27 0 0 0 0 0 0 0 1 3