52359705 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 8 8 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 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 5 5 6 6 7 7 7 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26 27 27 28 10 26 13 7 13 30 8 12 14 8 15 17 21 8 9 29 10 11 16 18 31 15 32 17 33 34 35 36 19 37 22 19 38 39 21 23 24 25 23 40 41 27 42 28 43 44 45 46 28 47 48 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 7 3 8 9 29 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 -4.077 0.0343 -0.1927 -2.0756 -2.5424 2.4582 -1.6282 -2.0901 -2.3633 -3.5506 -1.8385 -2.5487 0.5569 -1.6436 -2.8302 -4.2133 1.9959 -2.5011 -3.6885 4.6864 3.7846 2.7993 4.1655 6.065 4.3027 -5.2939 6.5557 5.6731 -1.8699 0.2954 -0.9228 -2.6427 -1.6689 -0.6214 -2.3254 -3.2254 -5.1386 -2.0943 -4.2039 2.4031 4.8223 6.7645 3.632 -6.114 -5.1642 -5.5669 7.6214 6.0473 -0.8239 -1.219 0.1877 2.7884 2.0403 0.1177 0.3362 1.7156 -0.7751 -1.2983 -1.2731 3.8658 -0.5902 2.7998 3.3793 -2.3196 -0.619 -2.2944 -2.8178 -0.6006 0.1288 -1.3641 -1.3507 -0.5663 0.8738 -1.4167 0.1873 0.9081 0.2252 0.6622 -0.8752 4.8497 3.8248 2.4177 2.1754 3.925 -2.7746 -2.6802 -3.6126 -1.947 -1.929 -1.127 1.4472 -1.239 -2.4794 -0.9193 0.2114 1.4988 1.2317 2.033 0.2037 0.6971 -1.3411 -0.139 0.2835 -0.1502 -0.4439 0.0679 -1.6364 0.0022 1.0947 2.0749 -1.2527 -0.613 0.8969 -2.3172 -1.8056 0.4322 -0.3706 1.7363 1.4952 0.1618 -1.4263 1.6811 -0.9006 -1.6955 1.348 -0.5514 -2.0649 0.4403 2.4543 2.1271 2.6574 -2.097 -0.2772 -3.2474 -2.3371 2.5604 2.1411 0.7779 -2.0638 0.9771 1.9126 2.6177 -1.1066 -2.5266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031EF21900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.3077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18410849985057670605 10764073 3 14402140493550974843 11049842 53 17338426788278145514 11315621 246 18272373122073058374 11477941 20 18340768243095304628 12107183 9 17537991473403478168 12107698 1 18339364166746290260 12553582 1 18339912831353758515 12714826 92 18131342012340910427 12788726 201 18410006641742249091 13583140 156 17488159557817937890 13911987 19 17749666402182424691 14114206 34 18262216916082081647 14251757 5 18340485659531559070 14347332 77 18412259549762757894 14910302 57 17631472123405451558 14955137 171 18054521463450681163 15361156 5 15052017883714321034 16994733 274 14996821257797427239 1813 80 18057028332428726319 21033650 10 18267329572526958796 22907989 373 18269826550148024045 23559900 14 15913052044927736714 23598288 3 18337384933919984763 25147074 1 18042111086307107570 3388396 114 17972047095982900084 340366 18 17834953075512863198 4169191 19 17313675958079541540 4409770 3 18342166727601763589 46194498 28 17774441707019163296 469060 322 18115042852124143081 497634 4 17530685389845163567 633830 44 17749953224820316762 7237137 82 18412260631846817340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 13.15 3.59 2.1 18.68 3.5 0.04 -3.63 -2.31 -6.73 -0.78 -0.54 -0.55 -1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 42 64 25 56 61 52 95 92 68 32 90 91 100 29 108 115 84 86 77 37 88 102 69 51 110 97 44 105 111 107 109 5 40 80 58 98 116 89 73 62 49 21 54 78 46 85 113 74 76 60 75 82 45 70 103 26 17 94 27 48 31 3 101 117 63 14 67 36 18 33 22 87 47 112 39 99 10 50 8 38 106 19 55 66 12 15 71 6 79 43 28 57 104 53 7 34 59 72 24 41 96 83 23 11 81 30 20 16 4 9 93 114 13 2 65 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.08 11 -0.15 12 -0.3 13 0.54 14 0.26 15 0.08 16 -0.15 17 0.4 18 -0.15 19 -0.15 2 -0.57 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 3 -0.73 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.57 6 -0.62 7 0.62 8 0.01 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 acceptor 3 4 5 8 cation 5 4 5 8 12 15 rings 6 20 21 24 25 27 28 rings 6 6 17 20 21 22 23 rings 6 9 10 11 16 18 19 rings 28 1 1 0 0 0 0 0 1 2