54766079 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 16 8 8 8 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 16 16 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 15 18 17 21 12 17 7 12 24 15 20 10 11 12 15 16 13 14 17 13 25 14 26 27 28 19 29 22 30 31 20 32 33 23 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 -3.8622 5.6825 -1.5564 5.3811 -0.5414 -5.2303 0.8101 -2.9455 3.513 1.7442 1.2274 -1.6135 3.0957 2.5789 -4.0141 -3.1374 4.9219 -5.5235 -4.3746 -5.3794 7.0919 -5.624 7.7556 -0.7643 1.4325 0.5666 3.7872 2.8841 -2.3361 -6.2652 -5.7424 -4.5476 -6.3628 7.4962 7.2741 -6.6305 -5.4377 -4.9151 7.3466 7.5649 8.8361 1.7441 -0.0743 0.5383 1.3649 -0.7258 -0.5269 -0.4015 -0.812 0.2448 -0.9745 0.4946 -0.2554 -0.6515 0.8177 -0.033 -2.1863 0.582 2.2049 -2.732 -1.8671 0.1764 3.7063 -0.6337 -1.3851 -1.6746 0.9793 -1.1218 1.518 -2.845 1.8878 1.7072 -3.8002 -2.2423 -0.1144 1.2439 3.9726 4.2444 4.064 -0.3663 -1.7024 -0.4657 0.2367 0.5342 -1.6076 -1.237 0.0956 0.417 -0.0249 -0.3197 -0.2672 0.8381 -1.0091 -0.6745 0.7169 -1.1301 0.094 -0.4075 -0.3947 0.7996 -0.0836 0.3195 0.5101 0.991 1.6032 0.8385 1.6092 -1.7137 1.4102 -1.9034 -0.7318 0.0591 1.7501 -0.1459 0.5829 -0.4657 0.6758 1.3306 0.0553 1.7456 2.5831 1.4603 1.6134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0343A9FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17632292436932469578 10595046 47 18336549425083652382 10912923 1 18113897182271391594 11135609 201 17700708268519717937 11315181 36 18260828232785144719 12091667 2 17917705820558273214 12107183 9 18048314440643165467 12166972 35 17749105626099296212 12236239 1 18187083991915194382 12390115 104 18201171949288545377 12616971 3 17313111855718844460 13073987 5 18411419501098741666 13167372 99 18409731764204648040 13583140 156 17632573855768871135 13862211 1 17530955904909256074 14251764 18 18040432231489764836 14849402 71 18116438227354893924 15183329 4 17749104517976640954 15716309 27 17894627080381980094 1577012 14 18187370935071263620 15778101 99 18341054029976047633 17093844 174 17917986183170115699 17844677 252 18270967954496440840 18927931 339 15140676969159807759 21033648 29 17275094029475354689 21065198 48 18334575728998037251 21130935 74 18408880742537306202 21150785 3 10447919586461496184 21267235 1 17603585261472110606 21756936 100 18201432546249908101 23035841 295 18187643639292316818 23081809 10 18040721398341517724 23402539 116 18259980509003852518 23522609 53 17823723956595382060 23536379 177 18411699898623905138 23559900 14 18044651147346245381 23569943 247 17024008399227385730 249057 25 18114750433312078388 3663271 9 18335136518883537328 5104073 3 18260544511250505474 58260988 114 16516265041012195675 6327066 14 18265332799514172493 7808743 9 18340208492939737897 9996256 80 18113896078987159230 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.61 18.91 2.62 1.17 22.88 1.21 -0.06 4.14 6.88 -7.71 0.61 1.13 0.25 -2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 12 37 20 31 38 5 15 19 33 27 13 36 32 23 34 22 3 40 18 7 8 16 25 30 28 39 6 14 21 35 9 2 4 29 24 10 17 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.33 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 0.63 18 0.23 19 -0.15 2 -0.43 20 0.16 21 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 32 0.15 33 0.15 4 -0.57 5 -0.55 6 -0.62 7 0.12 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 6 8 15 16 19 20 rings 6 7 9 10 11 13 14 rings 23 0 0 0 0 0 0 0 1 4