68002704
  -OEChem-04192414253D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.0775   -0.1842    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    1.5433   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -0.1650   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363    0.7106    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -0.3752    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.4953   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.6764    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    2.1049    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    0.1206    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -0.8059   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -1.8916   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -0.0891   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4754    0.2126   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5272    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    2.4523   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.1666    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    2.8010    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    1.0470    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178   -0.7203    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.9886   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -2.9048   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -0.7032   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.3628   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    1.0494   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357    1.2005   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68002704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
18
13
24
25
20
14
19
9
21
12
3
17
6
23
26
8
16
7
2
22
11
10
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
12 0.66
14 0.15
2 -0.53
20 0.15
21 0.15
25 0.45
3 -0.57
4 -0.14
5 0.08
6 0.08
7 -0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 donor
1 3 acceptor
6 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
040DA39000000001

> <PUBCHEM_MMFF94_ENERGY>
32.1961

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18412544297303990465
11031198 65 18335989739299880381
11206711 2 18119830022909108452
11471102 20 18408885122416860837
12251169 10 9079112245883438236
12654215 9 18334572425888514220
12932764 1 17560794438077636633
14251717 144 18411979152691080047
14911166 2 18337685148139915806
14993402 34 17846501430606158381
15219456 202 18114189661049429171
15775835 57 18340488962276422751
16945 1 18337121064135721658
17844478 74 17822582629049343037
18186145 218 17895480224169361667
19422 9 18131355172400377419
20201158 50 18261115136210419803
20606313 2 18409446981443320680
20645476 183 17846212310856816599
20645477 70 18411981321887188399
20820808 20 18409167740123956232
22802520 49 17824248302912689429
23402539 116 17168135771502765519
23402655 69 18412259515571883085
25 1 18408887373080074112
2748010 2 18123209032726848386
3060560 45 18341889697251592159
522135 26 18341328912394002879
528886 8 18412262869566678002
63268167 104 18342462551235937616
77492 1 17703517610014993579

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.96
1.76
0.87
6.08
0.25
0.06
0.28
1.3
-1.61
-0.12
0.31
-0.01
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.63

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$