31886870 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 8 7 7 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 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 22 22 22 23 23 23 24 24 24 12 17 9 13 18 22 18 19 21 48 17 19 35 19 20 38 10 14 15 11 25 26 12 16 13 27 28 29 30 31 32 33 34 17 18 21 36 37 23 39 24 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 6 20 23 39 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 0.2707 -3.6523 -2.1978 -0.1423 3.0494 5.6239 1.6562 3.9724 -4.1149 -3.353 -1.8905 -1.4199 -2.2734 -3.9907 -5.6023 -0.8334 0.3964 -0.9897 2.905 5.3471 6.0184 -2.4719 7.5352 -3.8425 -3.7162 -3.5468 -2.1577 -2.0235 -4.4607 -2.9476 -4.467 -6.1648 -6.0457 -5.7434 1.7037 5.3748 5.843 3.7756 5.6985 -1.712 -2.4457 7.8842 8.006 7.887 -4.6091 -3.8878 -4.0859 6.0492 1.7216 2.4982 -2.425 -2.6547 1.3438 1.3842 -0.4944 -0.7537 1.4999 0.1696 0.4149 1.6763 2.8911 1.9933 1.2885 -0.5373 0.04 -1.9427 0.1477 -0.364 0.0496 -3.8127 0.0049 -4.1389 -0.3024 -0.5196 3.5456 3.4684 2.9766 2.1083 1.2971 2.2197 0.5188 0.9934 -1.4932 0.4495 -1.2406 -1.7259 -0.5997 -4.4179 -4.0208 0.6858 0.3328 -1.0056 -3.5244 -3.9173 -5.1939 1.6273 -0.5423 -0.5981 -0.1581 0.8523 -0.7514 0.9552 -0.2609 -0.4475 0.3381 0.1054 -0.072 -0.3666 -0.4791 1.7885 0.0239 0.0015 -0.2342 0.281 -0.5099 -0.6613 0.6439 0.0627 0.5199 -0.491 -0.8172 0.9352 0.3909 -1.3748 1.9032 2.0997 2.4873 0.1585 0.6642 -1.0224 -0.0759 -1.3948 -1.0914 -0.2305 1.4672 -0.4436 1.1378 -0.2643 1.4531 0.291 -0.0073 -1.5624 -0.3374 1.7952 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E68E1600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.0928 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260550022516868304 10319926 262 18341033195827959402 10411042 1 18049723220192585711 10493431 412 18339085887003454513 1100329 8 18408889567887873469 11135609 149 17265227240373714783 11578080 2 17631166579368697601 12498461 61 18335691704016765786 12616971 3 17313107471374665828 12633257 1 18334577949733688228 12788726 201 18048045347814692438 12838862 33 18335969884362929485 13004483 165 18053099815647297087 13052359 8 18408045121846681055 13140716 1 18337678640773942625 13533116 47 18057887940479699654 13540713 5 18044953491010339884 14508225 48 18195516220172901551 14790565 3 18051696542567813369 14844126 61 18336828701032300827 14866123 147 18335984241789883611 15021287 119 17168150048338009308 15042514 8 18336272335653601195 15131766 46 15359983471082034246 15927050 60 18338797801814463479 16087824 20 18409727362675280375 17539 30 18340481287650400047 19141452 34 18408606959218670740 19591789 44 18265339396040165359 20600515 1 18342190954858776284 20642791 13 18338799030248580030 20645477 56 18408886200976158020 21033648 29 18266725914346966120 21236236 1 18341048605131782919 21424621 283 17916033356204342673 21478907 32 18122066665857572079 22122407 14 16272210812412065976 22224240 67 18341902836326872273 23402539 116 18410570682369255668 23419403 2 17201916145016556659 23536364 44 18192692640095933831 23558518 356 18044382861586353223 23559900 14 18343304726610736030 23622692 118 18264767843172083958 25147074 1 17968949716018570724 255183 313 18340786887637578635 283562 15 18198342845419703281 2916195 48 18272646801678896992 3545911 37 18340770356419141204 4073 2 18413109472857936854 474229 33 18334863775443437821 5104073 3 18340759443102408496 5364581 5 18196360636787957792 5924683 9 18339359777004831238 5969126 39 18129089203300231407 59755656 520 18336259068056557918 6669772 16 18198627631425686223 7226269 152 18201156560025526928 9981440 41 18190467043634809609 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.45 13.84 3.99 0.95 27.66 4.62 -0.25 -3.14 -2.78 -7.48 0.19 -0.1 -0.33 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 933.575 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 8 18 25 12 27 24 28 11 22 29 17 23 3 26 14 10 19 13 7 9 6 15 20 1 16 5 4 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.69 2 -0.56 20 0.3 21 0.28 22 0.28 3 -0.43 35 0.37 38 0.37 4 -0.57 48 0.4 5 -0.57 6 -0.68 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 24 1 1 0 0 0 0 0 1 7