60159345 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 8 7 7 7 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 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 8 5 8 12 4 10 16 9 6 22 23 7 24 25 13 14 9 11 11 15 26 27 28 29 18 30 19 31 17 32 20 33 20 34 21 35 21 36 37 38 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 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 1.7968 -0.3348 2.2578 1.6542 -1.2065 -1.8437 -2.7245 1.0456 1.6261 2.6009 2.1987 -0.9776 -4.0804 -2.1827 3.2443 2.5306 3.5019 -4.8945 -2.9966 3.137 -4.3526 -0.6416 -1.9809 -1.0755 -2.4366 2.306 -1.3754 -0.2663 -1.7921 -4.5135 -1.1272 3.5216 2.2331 3.9912 -5.9501 -2.5745 3.3624 -4.9863 3.5292 2.7569 -0.6576 0.4845 1.6396 0.9805 -0.1917 2.582 1.2725 -0.5618 0.6785 4.0619 0.008 -1.475 -1.675 -1.8076 -2.7759 -1.0757 -2.5587 -2.8555 -2.3591 0.8958 2.0111 0.6498 1.7187 1.0893 4.3117 4.8349 4.0247 1.0035 -1.6425 -1.6277 -1.8043 -3.6356 -0.9203 -3.5578 -3.7608 -3.2029 0.3695 -0.1997 0.6172 1.0445 -0.5565 0.6644 0.3078 0.0644 -0.0314 -0.7357 -1.1661 -0.1333 0.0483 0.2378 -1.346 1.3669 -0.6156 -0.2812 -0.0917 0.7875 -0.3512 -1.1275 -1.2397 1.3732 1.2202 -2.1599 -1.1211 0.1678 0.5952 0.0979 0.4355 -2.3935 2.4084 -1.0603 -0.4837 -0.147 1.3378 -0.608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F57100000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18118404179271050195 11578080 2 17532352228409687860 116883 192 18339643326181395759 12363563 72 18411420566260998711 12553582 1 18337398149313009955 12633257 1 18199479770406562243 12788726 201 18191599544505192794 12990986 174 18266173920828164874 13083527 12 18189877842851753136 13533116 47 18128255778535243723 13631057 29 18339085865971911894 138480 1 18410855503167589989 14251757 5 18193570964458484382 14844126 61 17830729859755550298 14863182 85 17975983377178833316 14866123 147 17980484464940912321 15352361 1 18411700967459105007 15422964 175 18339913904953144781 16752209 62 17974563602903589625 17492 89 18269275841020818343 20291156 8 18409732837461012943 20645477 70 18267301130952902631 21452121 199 18336825304134636208 21634736 98 18115883918605840934 2255824 54 17976823408568203485 23184049 29 18337950091212523376 23559900 14 18343299301455046283 23728640 28 17688590459461809496 238 59 17903084665261524019 3117164 225 18265639709313266283 314173 41 18336834194558715807 3421961 26 18340768238388275985 6433294 58 18049442848959121267 7364860 26 18268995469264509984 9709674 26 18048599510797672211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.36 8.06 4.68 1.05 5.97 3.46 0 -8.17 0.88 -0.85 -0.05 -0.9 -0.35 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 885.906 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 50 69 70 57 12 22 72 65 53 11 75 32 28 41 40 52 31 36 73 19 77 63 16 58 15 17 14 37 7 64 10 13 18 39 1 62 74 43 54 67 38 66 45 26 30 76 27 47 44 6 34 42 71 56 60 23 25 55 46 33 35 59 2 5 29 9 68 61 21 3 24 20 49 51 48 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.2 11 -0.15 12 0.3 13 -0.15 14 -0.15 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 26 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 5 0.3 6 0.14 7 -0.14 8 0.72 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 4 acceptor 5 3 4 9 10 11 rings 6 3 10 15 16 17 20 rings 6 7 13 14 18 19 21 rings 21 0 0 0 0 0 0 0 1 1