443239
  -OEChem-10201900093D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.3430    0.9013   -1.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -1.3320   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.2700    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    0.7193    0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    0.6800   -0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3397    1.0611    1.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.1708    0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5220   -0.2107   -0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9417   -0.1858    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -0.1925   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.0212    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.1099   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    1.1206    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    1.8796    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.7132   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -1.3346   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -1.2648    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443239

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
3
10
2
11
9
7
4
5
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.66
13 0.36
14 0.36
15 0.4
16 0.5
17 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 -0.99
7 0.33
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 9 anion
3 3 5 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C36700000001

> <PUBCHEM_MMFF94_ENERGY>
8.8617

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17822566230521257137
12897270 3 17821728312566948334
15310529 11 18060134344970136908
16714656 1 17676486112282516319
23235687 12 18113613504113575604
29004967 10 18202563994790169562
3248919 1 18410003342911609192

> <PUBCHEM_SHAPE_MULTIPOLES>
171.47
3.7
1.12
1.06
0.01
0.11
-0.09
0.27
0.01
-0.19
0.12
0.17
-0.18
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.919

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$