54713255 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 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 9 16 11 38 10 16 6 10 12 7 14 9 15 9 10 11 13 20 21 16 17 18 30 19 31 22 23 19 32 33 24 34 25 35 27 36 28 37 26 39 26 40 41 29 42 29 43 44 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 1.2376 1.7876 -0.8349 3.4713 -2.2113 -2.3436 -1.1812 0.2669 0.1267 -0.9633 1.6214 -3.3935 2.6984 -3.5804 -1.2826 2.5168 4.0628 -3.668 -2.5198 -4.2556 -3.6811 4.741 4.6748 -5.4055 -4.8309 -5.6931 6.0313 5.9651 6.6433 -4.5089 -0.3981 -4.6351 -2.5819 -4.0402 -3.0234 4.2775 4.1591 0.9373 -6.075 -5.0559 -6.5882 6.5596 6.4418 7.6479 -2.1205 1.9838 2.1697 -2.4144 0.2993 -1.1296 -1.9132 0.0782 -1.2527 0.9442 0.6176 1.1075 -0.1824 -1.7868 -3.3176 -1.6527 0.3777 -3.1802 -3.9466 0.9763 2.0245 0.5249 0.7601 1.7621 2.8103 2.679 1.0546 1.2899 1.4372 -1.2378 -3.947 -3.6618 -5.0305 0.2789 2.1325 0.2309 0.6509 2.3887 1.6625 3.5231 3.2912 1.1692 1.5877 1.8496 0.0972 -0.2163 -0.0047 0.2735 -0.0644 -0.0925 -0.0197 -0.0493 0.0148 -0.0581 -0.0595 0.0155 0.0484 -0.25 -0.0254 0.1526 0.0312 -0.2607 -0.1355 1.1042 -0.9954 -1.1786 1.2249 1.182 -0.9177 0.171 -1.1949 1.2087 -0.0012 -0.3792 0.0406 -0.3724 -0.1439 1.9099 -1.8541 -2.1172 2.1759 -0.448 2.0313 -1.7056 0.2317 -2.1369 2.138 -0.014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342DBA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.9801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.643 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113341898882579777 10050765 1 18410572882026143570 10165383 225 18341057337628665881 10290309 65 18341058440797418455 10319926 262 18270097116503564602 10411042 1 17834394906048414047 10493431 412 18411421679184802153 10675989 125 17617090314041843245 10906281 52 17988652835122760569 1100329 8 18266171721478102210 11135609 187 18265602214206703477 12107183 9 18118389667114705506 12236239 1 17749943479871363376 12293681 160 17845932923123780009 12390115 104 18343311357407186355 12422481 6 17458624463176267708 12597179 24 18201443540775459639 12616971 3 17458340858338902268 12788726 201 18262508329534559467 13140716 1 18338235943188482155 13540713 4 18271542930517137886 13631057 29 18268988872263659351 138480 1 17041759791188158743 13911987 19 18337664206032829245 14068700 675 18048869990563309535 14765038 42 18201452324600914177 14790565 3 18124319298578603065 15131766 46 15432034480639594302 15196674 1 18410572877467016426 1577012 14 18186801414250415356 15927050 60 18412263900591840543 1601671 61 18408040711052528564 16087824 20 18338795720100347951 16126227 98 18341620308808964833 17980427 23 17822015362759142148 21033648 144 18339633456562983789 21033648 29 18266727013916551281 21236236 1 18341049713206796071 21267235 1 18121786289939295647 21279426 13 18272377451805897518 21421861 104 17823123541963568690 21424621 283 18058458612415502801 22311459 1 18266177421142420287 22393880 68 18341619213681955702 23522609 53 17822870770253693388 23557571 272 18200887278402544390 23559900 14 18272095968339388238 23569914 152 16983231773407555684 249057 25 17750509753955463884 249057 3 18268149756651772118 2747138 104 18120380018846254050 283562 15 18338508742700857539 335352 9 18266740173521889750 34934 24 18408881815513680000 350125 39 18411420635745080595 4073 2 18342740750007052560 5104073 3 18408600353575275058 5171179 24 17842551027019756585 5758199 1 18271813372508575833 6086070 43 17775279478780937458 6327066 14 18335415717517317533 6669772 16 18200038330946015103 7808743 9 18409164411244772425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 14.35 4.02 0.98 13.39 3.07 -0.05 -11.09 -0.7 -6.14 0.31 0.37 -0.46 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.23 10 0.62 11 0.08 12 0.12 13 -0.01 14 -0.15 15 -0.15 16 0.71 17 0.03 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.29 6 0.12 7 0.03 8 0.01 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 acceptor 6 1 8 9 11 13 16 rings 6 12 20 21 24 25 26 rings 6 17 22 23 27 28 29 rings 6 5 6 7 8 9 10 rings 6 6 7 14 15 18 19 rings 29 0 0 0 0 0 0 0 1 3