70041623 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 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 23 9 8 12 15 17 23 5 9 10 24 6 25 26 7 27 28 8 11 9 13 29 30 12 14 16 17 20 31 32 33 18 34 19 35 21 19 36 37 22 38 39 40 41 23 42 43 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 4 5 9 10 24 3 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 0.5128 -2.3106 5.1834 1.0402 0.2924 -0.8773 -1.725 -1.264 0.0924 1.84 -3.0765 -3.4211 2.9119 -3.9542 -2.352 -4.623 4.1911 -3.4878 -4.6557 2.6328 4.5478 3.6275 4.8749 1.7141 -0.1037 0.9847 -0.498 -1.4654 2.2814 1.1813 -3.3757 -4.6516 -4.5371 -1.4598 -5.5059 -3.5571 -5.5606 1.6509 3.8832 5.5678 4.5136 3.4335 5.6851 1.0766 0.6703 0.5637 -1.2078 -2.549 -2.6895 -1.4665 -0.2328 -0.0026 -1.1159 -1.3215 -0.006 -0.0641 -2.3841 2.0324 0.7354 -0.3501 2.7245 2.0446 1.2439 -1.7382 2.2122 1.8245 -1.1422 -2.6186 -3.3899 -2.8407 -3.575 -2.0859 -0.881 -3.1758 -1.9892 -2.8363 2.5033 0.2422 3.7798 2.6261 1.5226 -2.0992 -1.7687 -2.4229 3.2373 2.5416 -1.2385 -0.2482 -0.0508 -0.726 -0.8634 0.1189 0.0875 -0.3506 -0.8251 0.5714 0.4736 0.2609 0.4885 1.0069 -0.5665 0.4537 0.0397 -0.3826 0.1451 0.869 -0.3813 0.7901 0.3277 -1.5912 -1.8861 -0.7391 1.1363 -0.1472 0.8264 1.4187 1.4935 1.7528 0.1981 -0.9567 0.8461 -0.6174 0.2838 1.2415 -1.1715 -0.7807 0.4718 1.084 0.248 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CC01700000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.9331 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18409156715439052866 10411042 1 17617940674263577615 10646746 165 18410857646503957364 10670039 82 18262528108106526732 1100329 8 16539333511230644640 11045977 3 18410294674875252484 11370993 144 18410857616217581644 11370993 70 18411696552411780417 11405975 8 18336260159342183186 11595378 159 16950838103089516476 12107183 9 18046053861953172754 12173636 292 18340477988946529614 12390115 104 18342472446872385353 12403259 415 18342466940787413910 12507560 40 18411702118641955682 12596602 18 16515693272467690793 12633257 1 18190448377363614594 12892183 10 18187365466850051426 13140716 1 18335699377994013051 13402501 40 18412543180718560281 14178342 30 18114471097709219379 14341114 176 18409173181773907544 14341114 328 17530682130339493360 14420673 8 18190743038317854170 14787075 74 18272359859593602437 14790565 3 17977107087486025532 15196674 1 18411418423203933386 15256400 18 18409168822360899188 17980427 23 18261115209889320885 1813 80 16515685546090252260 20510252 161 18341051903840479939 20775530 9 13626385708203090881 21033648 29 18201710790873226904 21065198 57 18410575072079104298 21065199 12 18410855503367991826 21279426 13 18125725591345993782 21756936 100 18199738297594757884 23227448 37 18342453759696241621 23559900 14 18198906911927114158 335352 9 18340767027745686030 350125 39 18339365270394402025 4214541 1 18410292510401762840 474 4 18200590272766088457 5104073 3 18408038511701953346 633830 44 18272080565832329830 7808743 9 18267017444121184816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.5 10.62 3.15 0.94 4.84 0.1 0.02 -4.59 -1.93 -1.51 -0.03 0 0.05 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.301 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 22 13 11 14 21 7 19 12 3 9 10 8 6 20 16 4 17 1 18 2 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.14 11 -0.18 12 -0.2 13 -0.14 14 0.18 15 -0.18 16 -0.11 17 0.17 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.14 22 -0.15 23 0.16 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.06 42 0.15 43 0.15 6 0.18 7 -0.18 8 -0.24 9 0.59 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 acceptor 5 2 7 8 11 12 rings 6 2 12 15 16 18 19 rings 6 3 13 17 20 22 23 rings 6 4 5 6 7 8 9 rings 23 1 0 1 0 0 0 0 1 2