13567
  -OEChem-04262403323D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.8948    0.6104    0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.2295   -0.0067 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.7444   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    0.0010   -0.0039 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4935    0.4399    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.5046    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.3230    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048    0.2614   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    1.0918    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    1.1095   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -1.1632   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -1.1446    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.9495   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247   -0.9551    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    0.8853   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    0.9085    0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -0.4344   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  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
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
13567

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.27
2 -0.52
3 -0.52
4 1.03
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000034FF00000001

> <PUBCHEM_MMFF94_ENERGY>
8.9275

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.293

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411982451257475408
12932764 1 17313092064672976796
14325111 11 18410575093622376074
14390081 3 18343016683668992344
5460574 1 9295289443566318216

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
6.27
0.91
0.57
1.77
0.13
0
-0.48
0.06
-0.36
0
0.12
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
252.924

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$