4910 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 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 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 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 9 15 9 16 21 22 5 6 7 9 8 27 28 10 12 11 13 14 29 30 17 31 18 32 19 33 20 34 35 36 37 16 38 39 40 41 23 42 24 43 23 44 24 45 25 46 47 26 48 49 50 51 52 53 54 55 56 57 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 1.0418 -0.1843 4.686 -1.3516 -1.4974 -2.6159 -1.0767 -1.8043 -0.1246 -2.4878 -1.074 -3.8805 -0.8321 -1.976 2.247 3.4348 -3.6241 -0.8273 -5.0167 -0.5854 5.7908 4.9754 -4.8885 -0.5829 6.0104 6.2441 -0.5649 -2.2887 -2.713 -0.9865 -1.5252 -1.2506 -4.0244 -0.7987 -1.0702 -2.1798 -2.8121 2.2693 2.2362 3.354 3.335 -3.5252 -0.8234 -6.0018 -0.3885 5.5606 6.7171 4.1726 5.0179 -5.7734 -0.3887 5.1273 6.3825 6.7847 6.2507 7.1503 6.3094 -0.3255 -2.1146 -0.8361 -0.1504 -0.5456 -0.4761 1.3725 -2.0296 -0.9879 -0.8507 2.2038 -0.3947 1.9066 -2.2871 -1.0346 -0.1603 -1.1435 3.569 -0.6875 3.2718 -0.2589 -0.76 -1.062 4.1029 1.1997 -1.5213 -0.305 0.04 -2.3517 -2.6627 -0.908 1.8561 -0.0854 1.2867 -2.0169 -3.3473 -1.7075 -1.9679 -1.2739 0.0479 0.8125 -1.4305 4.217 -0.6187 3.6868 -0.3303 -0.8313 -1.2557 0.2613 -1.2877 5.1655 1.8271 1.3416 1.6093 -2.5217 -0.9905 -1.6507 -0.2471 0.5112 -0.003 -0.4287 -1.9509 0.4108 -0.267 -2.2267 0.0321 1.7484 -1.3872 -0.1724 0.9983 -3.7174 0.0572 -0.3122 2.5025 -1.242 0.5818 1.1433 -0.7726 1.4311 1.9191 0.0233 -0.4084 1.7763 -2.4823 -2.4347 -1.7103 -1.8682 2.2468 -2.3976 -1.2019 1.8875 -4.2695 -3.8975 -4.1216 -0.5188 1.1251 -1.388 0.1871 3.5454 -2.1137 0.1296 2.1275 -1.8437 -0.6568 1.9885 1.8255 2.5071 0.136 -0.5569 0.61 -1.0686 1.3298 1.4697 2.8626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000132E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.5934 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263382330310338716 10906281 52 18126011456096610245 11297750 10 17191827816868593767 11578080 2 16483908423571828249 12422481 6 18127152804351600337 12516196 113 18261402182081486579 12596602 18 17530683204545210016 12633257 1 17632297908446660336 12788726 201 18259990340437057944 13009979 54 17272280521307750983 13257819 101 14332580929965297337 133893 2 17832405871990214517 14142880 1 18195528095140718161 14840074 17 18272378606656137100 14910302 57 17418097594627480110 14955137 171 18127710398707370459 15775530 1 17337896836795530807 15849732 13 17988646324453227311 17980427 23 18129403569700601041 1813 80 18269011889072072109 20600515 1 18118996700485345291 23175994 123 18187936105290265385 23419403 2 17532928518657552469 23559900 14 17242175867496084603 283562 15 18261679168505915603 376196 1 17188392881812778292 469060 322 18271509970742500734 484985 159 17024299726595094210 497634 4 17313391080665623702 5104073 3 18187642458809086424 633830 44 14908173141461048918 81228 2 17617136553954507985 9981440 41 17625519212791611896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 518.35 11.47 3.57 2.53 21.6 5.02 -1.33 -6.13 5.49 -1.38 -0.99 -2.41 -1.96 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1068.453 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 297.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 2 7 18 15 14 9 6 25 5 22 12 11 27 23 17 10 26 20 3 19 13 21 16 4 28 24 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 15 0.28 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.27 22 0.27 23 -0.15 24 -0.15 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 4 0.35 42 0.15 43 0.15 44 0.15 45 0.15 50 0.15 51 0.15 6 -0.14 7 -0.14 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 14 hydrophobe 1 2 acceptor 1 3 cation 6 6 10 12 17 19 23 rings 6 7 11 13 18 20 24 rings 26 0 0 0 0 0 0 0 1 1