10257895 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 16 8 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 28 29 29 30 32 32 32 33 33 35 36 36 36 37 37 37 38 38 38 39 39 28 32 18 61 30 65 31 66 34 35 40 79 40 41 80 41 33 35 68 34 37 69 39 77 78 15 18 19 24 16 20 42 17 23 43 21 25 44 22 45 21 46 47 22 48 49 50 51 52 53 26 54 55 56 57 58 27 28 27 59 60 29 30 31 62 31 33 63 64 34 67 36 38 70 71 40 72 73 39 74 75 41 76 1 1 1 1 1 1 1 1 2 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 15 18 19 24 1 1 15 14 20 16 42 2 1 16 15 17 23 43 1 1 17 16 25 21 44 2 1 18 2 22 14 45 2 1 33 11 32 34 67 1 1 39 13 38 41 76 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 1.9351 -5.5324 4.3797 5.22 2.6359 -1.0717 5.2858 7.0324 -3.9219 -5.4125 0.3507 3.925 -5.6995 -3.1755 -2.5583 -1.1437 -0.234 -4.5697 -2.317 -3.64 -0.8389 -4.9588 -0.5439 -3.2956 1.2151 0.8032 1.6974 2.1256 3.0437 3.4624 3.9209 1.7439 1.5571 2.7394 -0.8763 -1.9744 5.1872 -3.334 -4.4343 5.9377 -4.6658 -2.4784 -1.1638 -0.226 -4.4999 -2.7046 -2.3725 -3.581 -3.565 -0.399 -0.7169 -5.6369 -5.4816 -0.4161 -1.2054 -3.9178 -3.7549 -2.3276 1.3132 0.6312 -6.3863 3.4004 0.8795 2.6223 3.9227 5.3505 1.4766 0.4011 3.9208 -1.6868 -2.0173 5.0102 5.7951 -3.2422 -3.6111 -4.1875 -5.5912 -6.4124 5.796 -4.0651 0.2447 -1.2575 -1.0526 -3.5192 3.9254 2.4035 1.557 3.004 3.6017 2.1912 2.7447 2.7511 3.9789 -1.9806 -2.8525 -3.3162 -2.0611 -1.7472 -0.7184 -3.8928 -1.0587 -3.1215 -4.2267 -2.6797 -2.46 -4.7656 -3.7233 -1.5546 -4.0637 -1.9025 -3.1584 0.7545 2.2631 3.0847 2.7746 3.3201 3.373 3.3605 3.9768 2.6448 3.1583 -2.2455 -3.8832 -1.5561 -1.0205 -0.0786 -0.1223 -4.7326 -4.301 -0.0735 -1.4347 -3.6702 -2.9923 -3.6704 -5.0722 -3.5792 -2.0057 -2.9793 -5.2284 -5.552 -1.2272 -5.0479 0.2528 0.407 -0.2304 -4.4265 2.4671 3.0511 2.0571 4.3286 2.6785 4.4015 3.3661 3.9339 2.3374 5.008 4.514 4.4624 1.1018 3.06 -0.8537 -0.707 -1.4127 -0.6731 -0.3511 2.231 -0.7038 -0.6476 -2.295 -1.3305 0.4261 1.1791 0.7477 -0.4098 0.7031 0.3561 0.1903 0.2064 -0.557 0.9819 -0.8293 0.7876 1.4294 -1.7876 -0.0762 0.9573 0.3314 -0.6496 0.1107 -0.8551 -0.4794 0.87 1.0498 0.54 1.0769 0.1798 0.8537 0.8804 0.0093 -0.2316 -1.248 1.6207 -0.5834 1.1663 1.0265 -1.3594 0.3638 0.2808 1.9949 -0.7904 -1.8517 0.1243 1.7419 2.3671 1.6484 -1.7465 -2.5202 -2.1973 1.8109 0.2112 -0.2429 0.4084 1.3089 1.4236 -1.6586 -0.348 2.126 -0.5416 1.9201 -0.14 -0.7073 0.5256 1.7627 1.8124 1.1701 -0.267 1.6086 0.2022 -1.4073 -3.1001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009C85E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.6101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18195549179155890480 1100329 8 18123755257470782338 12058002 1 17604724398425779696 12440605 4 18341906185641357667 13402501 40 18051978314118891458 150020 26 16973935887472261393 15320467 1 18195249042535566473 15351339 4 18411691089334686625 15815584 197 17909849947870857318 15927050 60 18342173350093446925 15968369 26 18196627684599787936 16112460 7 18200607903754870049 17627616 140 18410856546823596360 19319366 153 17683251265563413043 20764821 26 18339919304106577729 21033648 29 17338997864947474986 21133410 62 17611465234540128813 21779490 112 18336840757121422108 3388396 114 18198325446601496615 463206 1 17834679297133040073 50150288 127 17059234561363948761 5265222 85 17905047306977298260 6669772 16 18339078190248539032 9961470 85 18340478972916170072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 779.84 12.77 8.93 1.42 4.82 0.86 -0.14 9.48 -2.94 -1.86 1.62 -0.79 0.42 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1632.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 27 41 28 37 2 6 51 22 19 17 35 16 20 7 9 11 36 13 34 8 45 48 14 4 10 24 23 46 29 21 47 43 38 39 26 30 40 5 12 49 25 44 31 33 18 15 3 42 50 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.33 10 -0.57 11 -0.73 12 -0.73 13 -0.99 17 0.14 18 0.28 2 -0.68 25 -0.14 26 0.14 27 -0.14 28 0.1 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.23 33 0.36 34 0.57 35 0.57 36 0.06 37 0.36 39 0.33 4 -0.53 40 0.66 41 0.66 5 -0.57 6 -0.57 61 0.4 62 0.15 65 0.45 66 0.45 68 0.37 69 0.37 7 -0.65 77 0.36 78 0.36 79 0.5 8 -0.57 80 0.5 9 -0.65 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 20 1 10 acceptor 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 40 anion 3 9 10 41 anion 5 14 15 18 20 22 rings 6 14 15 16 17 19 21 rings 6 16 17 23 25 26 27 rings 6 25 27 28 29 30 31 rings 41 7 7 0 0 0 0 0 1 124