2854727 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 19 19 20 21 21 22 23 23 23 13 15 20 6 7 11 12 19 20 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 15 14 16 17 16 18 21 34 22 35 36 37 38 23 22 39 40 41 42 43 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 39 40 41 42 43 0.2026 1.8028 -2.2296 -1.7258 -0.8914 -2.513 -2.4607 -3.1479 -3.0942 -3.9518 -0.4231 -0.0184 0.5663 1.9997 1.4329 2.418 2.9471 3.7853 -1.2657 -1.4419 4.3082 4.7267 -1.0261 -1.8825 -3.2873 -3.2357 -1.7973 -3.7976 -2.3641 -2.306 -3.7057 -4.825 -4.3277 2.6459 4.1371 -2.3571 -0.8688 -0.8748 5.0414 5.7864 -1.7044 -1.1003 0.0048 2.5486 -2.5016 -3.7326 0.6893 -2.0285 0.7523 0.9929 2.1342 2.3791 2.5068 0.2831 -0.9906 1.3858 1.0523 -1.3417 -0.2641 2.0693 -0.5687 -2.3416 -2.7974 1.7633 0.4458 -2.436 0.5684 -0.0238 0.233 0.9636 2.155 2.8848 3.1419 2.5737 1.8484 3.5318 3.105 -1.5887 -2.3781 -3.3309 -1.6002 2.553 0.2079 -1.6815 -3.3307 -2.0848 0.2115 -0.4382 0.4103 -0.1086 -0.4596 1.1241 -1.3375 1.2661 -1.2359 0.0218 -0.1207 -0.2849 0.0652 0.0689 -0.2854 -0.1001 0.244 -0.0947 -1.8423 0.5797 0.2489 0.0798 1.9874 2.0017 1.1045 -1.4948 -2.2106 2.1481 1.4262 -1.2133 -2.1239 -0.0614 0.1141 0.378 -0.2246 -1.9156 -2.0911 -2.5459 0.3848 0.0838 2.3878 2.6143 2.0507 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B8F4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18195814200202320174 10670039 82 17757843595445892260 10688039 33 17899698152769218923 10967382 1 18268710515770490956 1100329 8 18120083992726150418 11045515 52 17764856292890868847 11582403 64 16157041264359055333 12236239 1 17417242114241095885 12422481 6 18124344780930657987 12553582 1 17548416359658055372 12730499 353 17972597681062741109 12788726 201 18193540380255170235 13140716 1 18412260666776027880 13583140 156 16805593768375331600 138480 1 17185876090905773979 14178342 30 18265886029454988488 14223421 5 18122058981949829568 14787075 74 18272649056847483017 14790565 3 18268724822523611280 15309172 13 18337955575954520521 16945 1 18341048498173955116 17138139 8 17698683109423207957 17357779 13 17979904231279638302 18186145 218 18199469870174889148 20510252 161 18054225711575176784 20602899 9 15985100820959560246 20739085 24 17833856888100233536 21033648 29 18262224522369643996 21041028 32 17905614650207041683 21197605 99 18341345465604533755 21524375 3 18339640049337724213 22182313 1 18129959969686276166 22182937 141 18412266159369338192 22907989 373 18118682364133884037 2334 1 18196369441137799076 23419403 2 17055323627983021367 23558518 356 18188771781177063938 23559900 14 18272932714163491148 238 59 17614241552048542221 25 1 18340200770023991772 2748010 2 18269837669949968604 283562 15 18122054570892056426 298252 57 17346025676340856621 335352 9 18268429045378606044 350125 39 18195252349919197912 352729 6 18343306968061580772 4340502 62 18268728138459260849 474 4 18198904695591880241 5104073 3 18339069506705258544 633830 44 17914903023949246285 81228 2 18043530736085808329 8272917 22 17911241620396167581 9709674 26 18342459261823686934 9981440 41 16910832570197609704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 6.94 3.99 1.27 4.76 2.49 -0.04 -5.23 -0.26 -2.92 -0.35 -1.18 0.5 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 11 0.11 12 0.12 13 0.47 14 0.09 15 0.47 16 0.09 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.06 3 -0.57 34 0.15 35 0.15 39 0.15 4 -0.84 40 0.15 5 -0.47 6 0.37 7 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 11 12 13 14 15 16 rings 6 14 16 17 18 21 22 rings 6 4 6 7 8 9 10 rings 23 0 0 0 0 0 0 0 1 1