11499224
  -OEChem-12282222153D

 18 18  0     0  0  0  0  0  0999 V2000
    2.2861    1.5580    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -1.3800    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -0.6447   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.4662   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.9082   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -0.0466   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -0.8978    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800    1.4505   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.7718    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.3579   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.9707   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -1.2776    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    2.3396   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    1.0245   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.7580    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -2.8454    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -1.6298   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.4163    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11499224

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.54
11 0.15
12 0.15
16 0.15
17 0.37
18 0.37
2 -0.62
3 -0.8
4 -0.14
5 -0.15
6 0.4
7 -0.15
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AF76D800000001

> <PUBCHEM_MMFF94_ENERGY>
24.165

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17703229653853375178
13380535 76 18338795607391357199
14325111 11 18410855464428598724
16945 1 18338797784559779715
193761 8 14519464358227882976
19973954 147 18338518663314993460
20653085 51 18409741654849348305
20871998 184 18128262387746282895
21040471 1 18410575071925876581
23235685 24 18339355258572440369
23402655 69 18052239715020354517
23552423 10 18188771768260500422
241688 4 16538768358180585843
2748010 2 18411139168514259765
369184 2 18342738571625183683
5084963 1 18272931634918534843

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.93
1.75
0.59
0.95
0.24
0
-1.23
0
-0.44
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.585

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$