6999077
  -OEChem-05032419203D

 18 17  0     1  0  0  0  0  0999 V2000
   -1.0332   -1.6358    0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.5187   -1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.3820    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.8495    0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.6703    0.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9643    0.8027   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -0.5259   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -0.2601   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.5861    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    1.6925    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    0.9396   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -1.2118   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    1.9814   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    2.6822    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -0.1725   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.1522   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.6040    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -2.4058    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
6999077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
8
4
5
13
2
11
6
10
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
12 0.36
13 0.36
14 0.36
18 0.5
2 -0.57
3 -0.9
4 -0.99
5 0.33
6 0.27
7 0.66
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006ACC2500000001

> <PUBCHEM_MMFF94_ENERGY>
4.9768

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15365552132256727105
15310529 11 16008742515742943610
16714656 1 18338521841443060521
21040471 1 18051974718951741856
23552423 10 18261395602191413212
24536 1 18335136539841337328
29004967 10 18051975015177670473

> <PUBCHEM_SHAPE_MULTIPOLES>
142.94
3.3
1.47
0.8
3.04
0.25
-0.08
-0.61
-0.65
-0.8
0.22
-0.24
-0.14
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
260.867

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$