21598350 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 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 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 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 27 27 27 16 24 16 25 27 6 12 14 13 21 43 7 9 28 10 13 16 10 11 12 29 11 15 30 31 32 33 34 35 36 17 18 37 38 20 39 40 18 19 41 42 21 22 44 45 46 23 25 47 26 48 49 50 51 26 52 53 54 55 1 1 2 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 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 4 7 9 28 1 1 7 6 13 10 16 2 1 8 10 12 11 29 2 1 9 6 11 15 30 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 -1.2426 -2.1879 6.0598 -1.8355 1.077 -2.0209 -1.2572 -2.8158 -3.5607 -1.7184 -4.0103 -2.2327 0.2516 -0.5992 -4.3816 -1.6284 1.0777 0.6757 2.4302 -5.8544 2.3926 3.6879 3.5399 -1.5332 4.8463 4.7708 6.0691 -1.7167 -3.1387 -3.7625 -2.0983 -0.8797 -4.8085 -4.4035 -2.9877 -1.4076 -0.4465 -0.7409 -4.2587 -4.0284 0.606 1.4804 0.7633 -6.0207 -6.3975 -6.3122 3.6923 3.4801 -1.0123 -2.613 -1.1756 5.6782 5.5355 5.6978 7.1135 -2.2753 -2.6138 0.668 1.8516 -1.4516 0.4109 -0.4536 1.0566 0.1553 -0.0252 0.5013 2.2588 -0.3535 2.43 0.9183 -1.9056 0.7398 2.1723 0.2577 0.5832 -1.114 0.8668 -1.9154 -3.6299 0.0813 -1.2904 2.0762 0.1596 1.3652 -0.9095 -0.8504 0.3941 1.2501 -0.3958 3.0497 2.68 2.1059 3.517 2.0024 0.6492 2.6048 2.7285 -2.3904 -0.4983 1.0316 0.9672 1.9369 -2.9834 -4.319 -3.8046 -3.7955 -1.8896 2.3421 2.626 2.3734 -1.0255 1.055 -0.3565 -0.3463 0.4462 -0.5889 0.4667 1.772 -0.4582 1.8839 0.9773 1.0059 0.3163 -0.8512 -1.5042 0.229 0.0793 -0.0482 0.0295 -1.3944 0.2568 -0.1751 0.2819 -1.384 -0.1555 0.0689 -0.5807 -1.6136 2.7725 -0.6306 2.4953 2.4564 0.9988 1.4707 0.9239 1.5882 -1.8892 -0.9136 -1.4021 -2.5069 0.9561 -0.5457 0.6479 -1.4356 -2.2334 -0.4793 -0.3415 0.4627 -0.7125 -1.3571 -2.4037 0.0831 -1.4995 0.2909 -0.7224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0149908E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.3623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.013 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17418091027121258970 10906281 52 18342470209442395973 11135609 187 18411973638169505685 11315181 36 18131632313955540136 11578080 2 17486475281728358979 11961588 58 17386272238871966789 12011746 2 18409444769688423661 12236239 1 18060419080249245809 12403260 363 18122616163509016866 12403814 3 18113905935367547328 12788726 201 17989204811492854161 12969540 114 18041262293537692903 13140716 1 18193567876335092872 13224815 77 18260834795790611168 13583140 156 16950287290903337624 13911987 19 18411692171877506877 14674994 50 16413778522003593695 14790565 3 18266746778939088496 15196674 1 18335704875815844040 15238133 3 13984941771141945038 16945 1 18188218615227552441 17349148 13 17846499201528648634 17492 54 18335965511985430511 200 152 18271800190726176425 20511986 3 18261381287445132936 20775438 99 16043597279753620959 21033648 29 17968083205860674421 21033650 10 16701202805955664288 23227448 37 18187649136644350838 23402539 116 18201152157615073533 23419403 2 16395981878414573905 23559900 14 18200866404856607544 2838139 119 17387955505332762325 34797466 226 15913041062859618232 34934 24 18259981578640450642 350125 39 18266751361752940067 3633792 109 18342165666687351773 4340502 62 15936692558526243841 484989 97 18124303068683331447 5104073 3 18188214178779966144 9709674 26 18267591208775760206 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 10.96 2.97 1.33 10.86 1.68 -0.19 -3.51 3 -0.3 0.67 -1.79 -0.01 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 4 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings 27 4 4 0 0 0 0 0 1 1