5281694 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 56 57 58 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 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 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 15 16 16 16 17 18 19 20 21 22 23 23 24 24 25 26 27 27 27 28 29 29 30 30 32 33 33 34 35 36 36 37 37 38 38 39 39 15 24 21 28 14 48 17 50 20 53 22 32 56 31 34 57 40 58 12 14 17 18 20 14 15 22 19 18 21 23 19 41 42 25 29 26 25 43 26 30 44 45 28 31 32 33 31 46 36 37 35 34 47 35 49 38 51 39 52 40 54 40 55 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 56 57 58 -4.4474 4.0133 -0.7097 -0.5337 -0.1097 -2.8992 8.5632 7.6901 5.4351 -10.287 -0.6073 0.7353 -2.5953 -1.305 -3.1845 3.1194 -1.1955 1.8228 -2.4844 0.9381 4.2751 -3.3553 3.3253 -5.1699 2.2347 -4.7099 6.3055 5.0258 5.4664 -6.512 6.5894 7.2984 4.7309 5.7199 7.0006 -7.0843 -7.2148 -8.3517 -8.4821 -9.0507 1.6519 -2.9413 4.3178 2.4099 -5.2811 5.6654 3.7341 -1.2974 7.7723 0.3491 -6.5634 -6.7994 0.232 -8.7818 -9.0227 8.6514 6.2324 -10.5238 -0.1287 0.4809 -1.0026 -2.1828 -4.3033 0.1213 1.745 -0.7224 4.9934 2.2602 -1.5955 -2.116 -0.5482 -1.0446 -0.6014 -1.7436 -1.6494 -1.2625 -1.1524 -3.4485 -0.8425 0.0397 -3.0774 0.4185 -3.9298 0.5317 1.0541 1.3974 -1.2969 0.9008 -0.3502 2.03 2.7221 3.6999 3.3543 1.9865 0.2744 2.4427 0.7308 1.8148 -0.2256 -1.195 -3.4848 -4.9652 0.9484 -2.3294 2.9938 -0.6037 4.1157 -2.4955 2.5165 -0.5776 -5.1813 3.2913 0.2367 0.8 5.5338 3.0152 -0.745 0.2316 2.1959 -2.4389 0.6125 3.0152 -0.8622 -1.046 0.6272 -1.1577 -0.1073 0.0842 0.7695 0.9683 -0.4926 0.0928 -1.3718 -0.0883 -1.5662 0.4366 -0.0888 1.8831 0.4461 0.3044 0.6178 1.5606 -0.3314 0.1013 -0.5091 -0.0785 -0.6635 -0.4447 0.4244 0.3124 -0.1213 0.5891 -1.1105 0.2271 -1.4727 -0.8039 -0.3723 -2.5517 0.6184 0.898 2.3817 -0.7714 0.7625 2.8545 -0.2088 -2.1876 1.3821 -1.6432 0.8535 0.7523 -2.2755 -1.0596 0.4926 -0.592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050979E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.3009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.26 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 1 18340199804332278560 10673678 19 18413673508662721591 11181472 205 18055919788996228193 11297010 23 18271814489042006078 11578821 258 18265892459591671805 1200032 147 18259701216556155186 12124843 1 17845378919946191788 12144603 126 18059861602860055401 12522641 126 16629688310316486767 12522641 24 17677323888588093970 12522641 68 18200597007391691854 12664476 115 18114179714459163876 13008946 282 18188478070049413842 13673619 4 12463565163114756139 14142895 15 18411415116928526191 14359421 15 12967140388576333172 14415360 78 18335696191075142167 15064981 113 16845026653805451300 15064981 194 17916312808114163170 15131766 46 18340475755452597013 15276724 80 18337388219802653149 15455200 26 17698710739265867520 15604295 49 17969778589606243797 15840311 113 18410575054719634437 15890870 6 18409168831541800700 16087824 20 18408886248986144180 16728433 110 18336546029294634589 17686467 74 18113617890478159837 17899979 19 18411985763057770481 18335252 114 18341614785512228614 19053607 189 17911789486957670184 19301679 30 8574441932421328274 2026 5 11095892540101473301 20691028 202 18264489658314785004 20771845 171 17560236904326584743 21033648 29 17458349649535791530 21133410 127 17618500326299541400 21362857 166 16271933653787732548 21772523 7 18042100147696176141 21792964 463 17915467095416393225 22122407 14 18339092483698623496 22899556 105 12823027386638343492 23522609 53 17631182888293294825 23569943 247 10087645901465387573 23576562 1 17559939065924954053 23729417 116 16613366936429013487 24771293 8 17530964688064597023 27425 322 18342459253202968390 306946 40 17241037722975397365 3918712 181 18340200890737179272 4169191 19 18412266104400160665 4258327 124 18273214197371505367 4403749 210 18187936118307978515 4516262 110 18412262835602753998 4561138 5 18116706318558473723 50009960 94 11525741058790748860 5080951 261 16153988067131132419 54583773 228 18341325678995935455 57527293 21 15647344094997922166 58902169 19 17989483009620222718 9961470 85 18124314067467017048 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.49 28.13 4.71 1.57 28.71 0.9 -0.41 33.65 9.06 -8.41 -0.66 2.22 -0.36 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1749.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 8 9 3 4 10 2 7 6 5 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 56 1 -0.16 10 -0.53 13 0.09 14 0.08 15 0.08 16 0.03 17 0.08 18 -0.15 19 -0.15 2 -0.16 20 0.08 21 0.05 22 0.47 23 -0.15 24 0.05 25 -0.15 26 -0.14 27 0.09 28 0.08 29 -0.14 3 -0.53 30 0.03 31 0.47 32 0.08 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 0.08 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.53 50 0.45 51 0.15 52 0.15 53 0.45 54 0.15 55 0.15 56 0.45 57 0.45 58 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 13 15 22 24 26 rings 6 11 13 14 15 17 19 rings 6 12 16 18 20 23 25 rings 6 2 21 27 28 29 31 rings 6 27 28 32 33 34 35 rings 6 30 36 37 38 39 40 rings 40 0 0 0 0 0 0 0 1 994