24472689 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 17 17 16 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 20 20 20 21 21 22 22 24 24 25 25 26 27 28 28 29 29 30 30 31 31 31 32 19 27 14 18 10 20 11 31 23 15 18 23 24 43 12 13 17 11 16 12 33 16 34 15 21 22 35 19 36 19 23 37 38 25 39 26 40 27 28 26 41 42 29 30 44 32 45 32 46 48 49 50 47 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 17 9 36 19 1 18 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 -3.5385 7.4784 -5.907 2.4662 1.121 4.9679 -6.3234 5.7887 -1.546 1.15 0.4748 -0.8733 -0.8705 -7.5379 -7.5622 0.4773 -2.9656 -5.3879 -4.004 3.4201 -8.7113 -8.8063 4.8113 7.1923 -9.9291 -9.9783 8.0636 7.6999 9.4424 9.0786 0.3588 9.9499 -1.4482 -1.3812 0.9971 -3.1457 3.3109 3.2833 -8.6804 -8.8562 -10.8492 -10.9347 5.4789 7.1009 10.1351 9.4754 11.0234 1.0296 -0.4586 0.0108 2.101 -3.0138 -1.393 0.9507 0.3641 1.7034 0.9307 -0.4907 -0.1138 0.5996 0.3056 -0.0511 0.1801 -0.9651 0.3193 0.5367 -0.4903 0.1251 0.4096 -0.1042 -1.7122 0.8733 0.4906 -0.3114 -1.1407 0.1352 -1.3945 0.9833 -1.1828 1.1947 0.0488 0.1117 -0.2912 0.135 0.7652 -1.5541 -0.7981 -0.6398 -2.7089 1.8692 -1.7021 0.5633 -1.4566 1.8767 -2.0158 2.2022 0.2766 0.1465 0.7618 -0.9897 -0.0514 0.521 -0.4614 0.0735 -2.287 0.0467 0.5775 0.2567 0.167 0.0956 -1.0891 -1.0534 1.3516 -0.1009 0.4508 1.3158 0.2052 0.1314 0.1033 0.1808 -0.2925 0.8232 0.1497 0.2641 0.0844 0.6352 0.3801 0.1536 0.3853 0.159 -3.4506 0.2749 -1.9422 2.3104 2.2423 0.3329 -0.6605 1.1273 -0.7219 1.2544 -0.0554 0.9225 0.3394 0.0594 0.4752 0.0728 0.2791 -4.3106 -3.6036 -3.4364 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01756C7100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.1326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17346880048204145519 10076449 9 15357694189199304791 10299344 5 18411135836015387442 10580692 12 18408322177650171400 11135926 11 15913322473322376477 12089408 11 18412826893383359457 12838862 33 15482666854303133685 14117953 113 16515408461002945986 14118638 360 16009299920814666032 14150022 121 17560808684901688737 14251764 46 18059857268008237008 15061470 23 18411698785663412449 15131766 46 17626374981364583952 15198563 99 15358253780588989518 15247644 1 17240199920373419082 15510794 2 18114185254281277419 15840311 113 17895478127904153044 15849732 13 17095242535964443439 19301679 30 17916590813848931966 19841028 212 18272371911314760602 20105231 36 15647057075539439147 21362267 20 18341610451791455287 21362267 313 17773885211494038618 21792934 111 15985099721901359874 21792965 68 18268143168488776293 21895431 317 18187920630529341314 232437 2 18411419514046654842 23576562 1 14274317963407481535 249057 3 16153712055009092403 3092352 35 18413670227165237131 3178227 256 16343702140312002458 335352 9 15213019366715903195 33684 2 18413108363753827569 4017518 198 17313106358419831891 59521120 56 15769198553820445534 6081469 158 17894347783006533852 67123 10 18412262843839052760 9663363 56 15574712517672900148 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.56 39.32 1.7 1.39 7.28 0.74 1.51 10.81 -9.43 1.6 -0.19 -0.02 -0.09 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.328 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 61 33 10 25 79 26 57 38 64 56 8 14 31 7 74 30 46 13 24 45 71 73 68 28 52 65 47 70 17 50 55 41 21 60 54 18 62 15 29 66 43 16 19 5 23 81 34 78 44 42 75 48 77 40 2 67 6 4 53 35 58 11 51 36 59 32 37 80 76 22 69 27 9 1 63 49 12 72 39 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.14 10 0.08 11 0.08 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.15 17 -0.18 18 0.33 19 0.19 2 -0.18 20 0.34 21 -0.15 22 -0.15 23 0.57 24 0.12 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 0.28 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 3 7 14 15 18 rings 6 14 15 21 22 25 26 rings 6 24 27 28 29 30 32 rings 6 9 10 11 12 13 16 rings 32 0 0 0 1 1 0 0 1 2