2149
  -OEChem-04192406453D

 17 16  0     1  0  0  0  0  0999 V2000
   -0.9167    1.8744   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089   -1.0286   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.6507    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -1.6973    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.5321   -0.5303 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3368    0.0399   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -0.3114    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997   -0.0599    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.5627   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283    0.7265   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -0.9458   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    0.1427    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -0.2844    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.7293   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.1821    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    2.4118   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.0856    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2149

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
14 0.36
15 0.36
16 0.4
17 0.5
2 -0.65
3 -0.57
4 -0.99
5 0.28
6 0.06
7 0.27
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000086500000001

> <PUBCHEM_MMFF94_ENERGY>
3.8437

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15253015940353777037
18185500 45 17676490583201157091
20096714 4 11455627464573713679
21040471 1 17973437698496077413
23552333 60 17241054321905371213
23552449 11 17756700102787475795
24536 1 18335124376499307908
29004967 10 18266454502240194155
5084963 1 16271344353930108268
5943 1 12990469169316785821

> <PUBCHEM_SHAPE_MULTIPOLES>
142.05
2.69
1.46
0.93
0.55
0.11
-0.02
-1.04
0.36
-0.65
0.04
0.14
0.09
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.132

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$