125132 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 14 40 15 41 16 42 17 43 18 44 19 45 9 12 26 10 13 27 14 15 16 17 18 19 12 13 20 21 22 23 24 25 28 29 30 31 32 33 34 35 36 37 38 39 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 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 -3.5895 -6.1006 -3.6119 6.0994 3.5928 3.6118 -2.4704 2.4519 -3.6753 3.676 0.0069 -1.2752 1.2759 -3.6549 -4.8825 -3.6698 4.876 3.6665 3.6729 0.0075 0.0109 -1.2083 -1.2072 1.2044 1.2076 -2.4605 2.4355 -2.8632 -4.5921 -4.8804 -4.8781 -4.6068 -2.8757 4.8762 4.8603 4.5968 2.872 2.8891 4.613 -3.6165 -6.8254 -3.645 6.8194 4.4508 2.7972 2.4467 -0.0047 -2.4379 0.0261 2.4378 -2.4468 -0.009 -0.0005 0.0025 -0.0019 -0.0039 -0.0032 -0.0169 1.268 -0.0045 -1.2366 0.0158 1.2368 -1.2679 -0.8809 0.882 -0.8859 0.8884 0.8586 -0.9166 -0.8341 0.8301 1.2899 1.3243 0.8772 -0.8936 -1.2681 -1.2422 -0.8706 0.8959 1.2797 1.2411 -1.3014 -1.3231 3.2039 -0.0091 -3.177 0.033 2.5669 -2.4004 0.1236 -0.1891 0.196 -0.2039 0.2005 0.1263 -0.7828 -0.7797 0.0347 0.0376 -0.7836 0.0518 0.0704 0.9179 -0.9248 0.9559 -0.9306 0.9595 0.9205 -1.4453 -1.4332 0.6927 0.6792 0.7201 0.6865 -1.3823 -1.3715 1.6723 1.486 -1.5761 -1.566 1.5259 1.7085 -1.5757 -1.5832 1.5398 1.7107 1.6828 1.4824 0.7332 -0.8373 0.8269 -0.8573 -0.2371 -0.4023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E8CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.4513 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.218 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18412262835027552673 10680689 15 17846780719534166679 11315181 36 18260271866995632053 12107183 9 17762338015729949714 12670546 56 18410006611640359777 13167823 11 18411417319265859238 13533116 47 18337104571377162371 13583140 156 18413105073919635519 14341114 176 18411142471592400513 15788980 27 17632859724164569284 17834072 33 18411695495881487095 17844677 252 18341620334061712720 19433438 28 18343866640564565384 19489759 90 18343301453339208597 20645477 56 18337395946585598109 20645477 70 18263360309348860438 21065198 57 18410573959381647387 22485316 2 18260265261082814111 22646028 1 15647048291534804497 23402539 116 16515683363925073054 23557571 272 18202290164850477789 23559900 14 18409726304641604697 239999 70 18343024423954349382 300161 21 17967246511734037726 314173 85 16443351931341064709 3545911 37 18334013899920115527 4214541 1 18411138017632011265 5104073 3 18410855421473457002 542803 24 18411705383022751172 77779 3 18410857659320209472 90127 26 18059861666186805368 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.83 14.33 1.96 0.99 0.02 0 -0.03 0.01 0.49 0 -0.5 -0.01 0 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 658.032 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 5 4 8 11 6 12 10 9 3 7 2 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.27 12 0.27 13 0.27 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.68 26 0.36 27 0.36 3 -0.68 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.9 8 -0.9 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 19 0 0 0 0 0 0 0 1 1