70251568 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 18 18 12 13 9 16 11 27 13 28 14 29 15 16 10 15 26 10 11 19 13 20 12 21 14 22 23 24 25 17 18 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 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 9 2 11 10 19 2 1 10 8 9 13 20 1 1 11 3 12 9 21 2 1 12 1 11 14 22 1 1 13 1 10 4 23 2 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 2.0062 -1.2912 0.8801 1.096 4.6795 -2.2129 -2.1926 -0.8674 -0.1464 -0.3955 1.1084 2.2979 0.8781 3.569 -1.7381 -2.2423 -2.0467 -3.382 0.0539 -1.1869 1.3141 2.4985 0.7458 3.5646 3.7017 -0.488 0.1083 1.5925 5.4771 -2.2867 -2.9065 -1.1806 -3.0246 -4.1391 -3.8368 0.8701 -1.4981 -0.434 0.391 -0.2947 2.6857 -2.2211 1.2958 -1.0011 0.433 -1.1062 -0.4809 1.0094 -0.4479 2.3499 -2.0878 3.0979 -2.5609 -1.6302 0.404 -2.1551 -1.0531 2.0819 0.3885 -1.3872 1.1555 -0.8521 1.0238 -0.2806 2.3983 3.7545 3.7007 -3.3016 -3.029 -1.7111 0.3505 -0.5836 -2.0091 2.4871 -0.0053 0.8209 1.4167 -0.4742 0.0998 0.5876 -0.7715 -0.0299 1.2205 -0.8708 -0.261 0.2014 -1.5303 -0.6489 0.9792 1.3476 -1.0136 0.8856 1.4044 -1.5773 -1.4167 -1.406 -2.428 3.0332 -0.5612 -2.3361 -1.3706 -1.8169 -1.3686 -0.0133 -1.164 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FF43000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.7933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.867 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17397551909422569431 12138202 97 18267024955533136764 12716301 132 18340470184621506034 12725867 57 18052820535530230143 12730499 353 17542793006428791053 13681431 1 17831016102304012885 14181834 199 17483973935582669503 14817 1 13242923988453704217 15501101 241 17630053890623300027 16945 1 18341049631755242282 17357779 13 18200580514668808207 18534176 82 18271246015148114044 19765921 60 17482832264345107857 20711985 344 18334566954205693883 20820808 20 17691970362553593344 21452121 99 18121469441653503217 22182313 1 17917132992881801656 23382010 3 18055338159412580108 23419403 2 17560505304942083568 23526113 38 17702657744730199246 23559900 14 18057322783171745950 25 1 17769653105392415748 2748010 2 17916851504809159912 298252 57 17826238393342348504 3060560 45 17756420465830389117 3286 77 17059216023625630867 5845 1 11748646085062999925 68419 9 17677310737249961752 7364860 26 17330555861502704027 81228 2 18408325501500911529 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 324.37 5.17 3.26 1.57 4.24 1.39 0.37 -1.76 -0.93 -4.94 -0.56 0.14 0.31 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 4 14 5 11 16 12 10 7 15 13 6 3 9 17 8 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.56 14 0.28 15 0.57 16 0.66 17 0.06 18 0.06 2 -0.43 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 18 5 5 0 0 0 0 0 1 2