157919 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 9 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 17 17 18 16 10 15 12 13 11 14 34 6 7 19 20 9 12 8 21 22 9 23 24 16 11 13 25 26 27 17 28 29 15 30 31 32 33 18 18 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 2 11 13 25 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 -4.7925 3.3569 0.6068 4.0983 -1.0748 -1.506 -2.4246 -3.4844 -2.8741 2.8258 2.765 -0.7235 1.4385 4.6492 4.6718 -3.4875 -1.3363 -2.7084 -0.6008 -0.4012 -2.4169 -2.6494 -4.4529 -3.5863 3.4677 2.093 2.3842 1.0458 1.5024 5.6617 4.0371 5.0203 5.3484 4.7112 -0.7867 -3.1681 -0.8652 -0.5164 -0.5137 0.7496 1.9709 0.5415 2.6756 1.8118 0.4512 -0.9829 0.1729 -0.595 -1.5494 1.1805 0.0152 -0.7775 -1.8392 -1.9299 2.2845 2.1533 3.7066 2.7176 1.8831 2.0877 -1.7899 0.9682 -0.1779 -1.9547 -2.3475 1.5699 1.9991 0.3592 -0.7818 0.0385 -2.7704 -2.9066 0.528 -1.0385 -0.5859 1.3992 -0.3092 -0.2142 -0.512 0.1882 0.0686 0.2077 1.2099 -0.3271 -0.0609 0.1133 -0.8679 0.2445 -0.1638 0.1201 0.6265 -1.1512 -0.1448 -1.587 -0.3145 1.2427 0.585 0.8656 2.1752 0.8804 -0.8097 0.2604 -0.2837 -1.8469 -0.5366 1.7991 -0.2705 0.2439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000268DF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.2977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338784634119279170 10366900 7 18411133679535876490 10498660 4 18409728426682756244 10608611 8 18342172224542554758 10646746 165 18412262805548298316 10670039 82 18261122855042007500 11132069 177 18412262856507650581 11265709 11 18123467443803539383 11595378 159 17894624833961051672 11715629 250 18343857823355318174 12173636 292 18337666395879944541 12236239 1 17458346355443295518 12390115 104 18128552487275773777 12596602 18 17095526253019402456 13081056 2 18272373083486365190 13140716 1 18120939670580906427 13764800 53 18411699850777728816 13897977 58 18335707156095058804 14289901 80 18187367610265208650 14420673 8 17757823430194531962 14787075 74 17823419481794136835 15196674 1 18410856525290607212 18186145 218 17131827668803263314 19862831 5 12607402178573856822 200 152 14490467608015080835 20510252 161 18341052926211364969 20645477 56 18339085878302587765 20645477 70 16845302614112342510 21652331 79 18410574015416753744 22182937 141 18128824044862015137 2297311 6 18339657701542547694 23402539 116 18412820313952696951 23503958 25 18342735213309249400 23557571 272 18342187660633852980 23559900 14 18196934362286491846 2748010 2 18050019796558496407 3009799 131 18261942030165380463 3524813 1 18130498721298118544 474 4 16951422094783819892 5104073 3 18336829684537048786 5281201 14 18131641075725598052 7097593 13 17536575327817554586 7808743 9 18195805396237041512 90316 7 17676764262759803269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.44 9.42 2.31 0.93 6.97 0.74 0.12 1.49 0.84 -2.21 -0.17 0.86 0.09 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 739.383 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 194.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 37 18 69 61 78 4 70 14 73 20 65 22 63 6 68 66 50 64 55 79 30 40 1 45 52 42 74 43 67 77 41 12 56 32 33 46 80 13 16 21 29 47 54 36 28 3 76 11 60 71 75 53 51 59 17 44 31 24 10 57 5 15 49 7 58 39 8 35 27 48 72 26 19 23 9 38 62 34 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.19 10 0.28 11 0.27 12 0.08 13 0.28 14 0.27 15 0.28 16 0.19 17 -0.15 18 -0.15 2 -0.56 3 -0.36 34 0.36 35 0.15 36 0.15 4 -0.9 5 0.14 6 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 5 6 7 8 9 rings 6 2 4 10 11 14 15 rings 6 6 9 12 16 17 18 rings 18 1 1 0 0 0 0 0 1 1