5283035 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 33 15 31 32 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 1 4 5 7 6 24 2 1 6 4 8 13 18 34 1 1 11 5 33 17 16 41 1 1 18 13 42 19 14 43 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 3.6771 -3.7962 -1.6834 2.9988 2.0946 2.5545 4.3784 3.6611 -1.8315 4.7626 1.9156 -3.1677 1.4025 -1.1303 -3.8339 -0.5823 0.7624 0.3238 -0.8297 -1.2497 -2.6314 -5.1801 -2.6154 3.0784 1.1353 2.552 5.0084 -2.003 -1.1679 5.7018 -3.8335 -3.0135 2.8217 1.2779 -0.2426 -1.787 -3.1828 -3.9784 -0.5228 -1.2287 0.787 0.4568 -1.587 -0.5969 -1.352 -3.2904 -3.0613 -5.8659 -5.0677 -5.6378 -3.793 -2.4294 1.4166 2.0194 0.6478 1.7597 -0.7224 0.742 -1.3258 -2.8266 -0.3481 1.8423 -2.078 -1.3565 -2.8024 -2.1567 1.6339 1.79 -0.7747 -1.4143 2.9674 2.8159 -1.4502 2.0501 0.7067 1.776 2.7165 1.6134 -3.873 -2.401 -0.512 -2.5055 -1.0246 1.9896 -2.35 -3.4424 -3.276 -1.7014 -3.2054 0.9867 1.0946 1.8914 0.1915 -0.922 3.5246 3.5801 2.293 3.8034 -1.9041 -0.3906 -1.5173 0.9298 0.9051 -1.2993 -1.8663 -0.8091 -0.287 -0.393 -0.2213 0.3933 0.2057 0.4519 1.2028 0.2171 -0.639 -1.1566 1.5913 1.2379 1.8866 -1.4027 -1.647 0.8742 0.2306 1.5993 -1.0745 -1.9015 -0.8044 -0.5819 -0.3424 0.4869 0.9689 0.9521 -0.5423 -0.0405 1.7879 -0.2225 -1.1334 -1.8986 2.3467 1.8762 0.3649 1.9428 2.9682 -1.8711 -2.2515 0.1903 1.7788 0.9337 0.0319 0.877 1.3479 2.5912 -2.1509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509CDB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.7748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17768527549372828312 10688039 33 18261398905189991043 10759866 29 18334863826967143476 108634 29 18130504154668865108 11370993 70 18120367657977634293 12422481 6 18192177939788466409 12467345 10 17894631426878256523 12596599 1 15213316256161694355 12633257 1 17988092200330843787 13402501 40 18413110559304899025 14787075 74 18199169733987108709 14790565 3 17115512294726653489 20691752 17 17979342385380712250 35225 105 17970038129260832191 445580 42 18339624660496185666 539174 4 17339845579432450543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 8.57 4.06 1.76 0.11 0.76 0.06 -3.31 -2.76 3.08 -0.3 1.25 0.21 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.906 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 77 86 80 55 60 72 14 44 35 7 17 11 31 9 16 21 74 34 25 46 87 89 45 29 52 62 75 15 76 73 3 42 79 33 6 90 56 57 37 50 19 38 91 22 27 65 39 26 12 66 88 82 69 59 54 32 2 4 28 63 18 8 43 47 5 51 10 64 53 67 58 24 70 81 71 41 30 85 61 78 49 13 48 40 68 36 83 84 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 3