11756830 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 16 16 8 8 8 8 8 7 7 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 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 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 34 34 35 35 34 75 35 76 21 22 23 32 33 13 22 46 15 21 47 16 32 48 23 28 69 31 33 70 14 21 36 18 37 38 17 23 39 19 22 40 20 41 42 24 25 43 26 27 44 29 30 45 49 50 51 52 53 54 55 56 57 58 59 60 33 34 61 62 63 64 65 66 67 32 35 68 71 72 73 74 1 1 1 1 2 2 2 2 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 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 13 8 21 14 36 2 1 15 9 17 23 39 1 1 16 10 19 22 40 1 1 28 11 33 34 61 1 1 31 12 32 35 68 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 -5.0196 -5.4057 1.1194 1.2981 -0.9546 -1.0369 -3.2218 2.3141 1.181 -0.3657 -2.3145 -3.001 2.7963 4.0171 -0.0532 1.0651 0.027 5.2192 1.7777 1.0418 1.6282 1.5622 -1.1322 5.7266 4.88 1.5506 1.3135 -3.4547 2.4589 0.7504 -2.7251 -1.305 -3.2379 -4.7619 -3.7372 3.0151 4.3113 3.7637 -0.2757 1.2201 0.2699 -0.9636 6.0182 2.8567 0.979 2.35 1.6267 -0.6898 5.9298 6.6632 5.0176 5.8186 4.3385 4.3605 0.5003 2.0005 2.0534 0.2548 1.8887 1.4601 -3.4472 2.7202 3.1775 2.6353 1.395 -0.2885 0.9337 -2.7576 -2.363 -3.0089 -5.6059 -4.7706 -3.4903 -3.7451 -6.1972 -5.1563 -3.3625 3.0675 -1.1873 1.1377 -1.3288 2.1836 0.115 0.9546 -2.1215 2.9704 -2.0204 1.2025 -0.409 -0.6765 -2.883 2.9653 -4.1924 0.2264 4.0658 -5.1891 -1.2814 1.6002 -1.9873 -0.0786 1.713 3.9122 5.4458 -1.1782 -4.6254 -5.523 2.5615 2.5703 0.1061 -1.8422 3.0887 -0.5777 -1.7297 -0.5347 -3.0477 3.0926 -4.0046 -4.6667 -0.0074 3.9938 -6.1121 1.3568 -2.079 3.1526 -1.1477 0.4585 0.2272 2.28 1.9421 2.1143 3.9004 4.7686 3.0352 5.6185 6.2342 5.5602 -0.9686 -3.919 -5.449 -4.1723 -6.3436 -5.8447 -4.6767 3.1939 -2.5753 1.0659 -1.1682 -2.0987 4.1207 2.512 -3.6898 3.9066 0.9222 -0.3571 -1.841 1.6277 1.7948 -1.7431 -1.6459 -0.4529 0.2851 0.3345 0.0462 0.4012 -0.2871 -1.1516 0.1761 0.0665 0.9429 -0.8196 0.8362 0.3557 -0.725 0.5188 0.771 0.5917 -0.9369 2.3412 0.3675 0.3753 0.4852 -1.1081 -0.0552 -0.6069 -0.4164 -0.0291 -1.0639 0.7717 -1.0542 -2.2112 -0.8827 -1.011 1.9976 0.9457 -1.5344 0.6494 0.9455 -1.3847 1.1969 1.2778 0.7136 0.7791 1.3672 -0.9904 -1.8596 -0.0639 2.6406 2.86 2.7558 0.5883 0.8651 -0.7117 1.4515 -0.3066 0.3888 1.466 -1.442 -1.2346 -1.7774 0.8416 -0.8035 1.4075 0.152 -1.0944 -1.3366 -1.9931 0.3705 0.659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3651E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.9957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12608794 3 18196958744577922488 12788726 201 18335996328797921546 13402501 40 18265618856202155213 1361 2 17906452487343540283 14114211 68 17900854589455388108 14117953 113 16250822338886903710 14466204 15 18410288116966762826 14725015 67 18338232786223527859 15927050 60 18338794516981458125 16728300 4 17824235203700943050 19319366 153 18267018367127443980 20764821 26 18338524023666177280 20775438 99 17905562763699007535 23559900 14 18340196484116862725 3493558 16 17620738498176014050 4409770 3 18335712693041269342 463206 1 18193832639931235827 469060 322 18189920706556470683 5265222 85 18261692440356417300 9981440 41 18334017172480032378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 673.73 9.46 8.55 1.44 1.54 3.68 0.16 -1.62 -1.49 -0.12 1.62 -0.31 -0.49 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.226 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 11 12 10 4 6 5 7 9 13 8 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.41 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 16 0.36 2 -0.41 21 0.57 22 0.57 23 0.57 28 0.36 3 -0.57 31 0.36 32 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 46 0.37 47 0.37 48 0.37 5 -0.57 6 -0.57 69 0.37 7 -0.57 70 0.37 75 0.18 76 0.18 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 24 25 hydrophobe 3 19 26 27 hydrophobe 3 20 29 30 hydrophobe 35 5 5 0 0 0 0 0 1 32