10355824
  -OEChem-03252320383D

 37 41  0     1  0  0  0  0  0999 V2000
   -1.5907   -0.9260    1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -3.1021   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.7674    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196    1.2073    0.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.4394    0.6830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8564   -0.7205   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4866    0.6522   -0.6658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2964   -1.5576    0.9657 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3322    0.1559    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    0.5298    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -1.5422   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.6597   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.3856    1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.5520   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -2.8340   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -2.5315   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    0.2345    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    2.3644   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.0308    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978    2.1136   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207   -1.3296    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    0.4894   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -2.1492    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.6116    2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    0.4368    2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -1.7827   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -0.9772   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.4539   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    2.6890   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    2.2651    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    1.6118    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5636    2.0984    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -3.4484   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -3.4185   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    3.1847   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    2.7597   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.0219    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10355824

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.14
12 0.14
13 0.27
14 -0.14
15 0.06
16 0.45
17 0.08
18 -0.15
19 0.08
2 -0.57
20 -0.15
3 -0.53
32 0.36
35 0.15
36 0.15
37 0.45
4 -0.9
5 0.14
7 0.27
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
5 1 5 8 10 17 rings
6 10 14 17 18 19 20 rings
6 4 5 6 7 9 13 rings
6 5 6 7 10 12 14 rings
6 5 6 8 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
009E047000000001

> <PUBCHEM_MMFF94_ENERGY>
59.979

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17985860127285787371
10863032 1 17418083360451713212
10948715 1 18343017796202788872
11578080 2 17340997828526084272
12035758 1 18268147570128011178
12326174 3 17196818546768878922
12423570 1 12962969928265720784
12778500 126 17340158579944141521
13027679 85 17117199495249922780
13132413 78 15894733411913560793
13140716 1 18044383956951324097
13172582 1 18187645829535597281
13299463 15 17327477821212750343
141345 1 13163035539353020560
144361 1 18191891082510968368
14817 1 12633922828469344070
15852999 172 18271514351619328162
16945 1 17106520462858687072
18721546 61 18116723013249255114
20511035 2 17824806854861706496
20905425 154 17610900088840190298
22112679 90 17902509625059228952
22802520 49 17542515929028170597
2334 1 18336278906737175843
23388829 49 17112403975275224456
23419403 2 17840910396752043086
238 59 18050827945693686773
2748010 2 18044096752619856037
34934 24 17468767736999453757
495365 180 17908959055726576749
5845 1 14075684418532408730
7364860 26 17834947581938117421
81228 2 17977931707419258707
84936 31 17413566390464731646

> <PUBCHEM_SHAPE_MULTIPOLES>
389
3.71
3.12
1.56
2.33
2.05
0.31
-1.72
0.25
-0.17
-0.98
-0.69
-0.27
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.031

> <PUBCHEM_SHAPE_VOLUME>
198.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$