5950
 OpenBabel05082101303D

 13 12  0  0  1  0  0  0  0  0999 V2000
    1.6189   -0.2515   -0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    0.3905    1.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.1956    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -0.1385   -0.4195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4736    1.1525   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    0.0426    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.4415   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    1.9574   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    1.0306   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.4866    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587   -1.3407    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -0.9006    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -0.1463   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5950

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.33
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000173E00000002

>  <PUBCHEM_MMFF94_ENERGY>
2.7008

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10807122325372939339
16714656 1 18189071844645468805
20096714 4 17240776029399271860
21040471 1 18190451658760923733
24536 1 18337942467524078508
29004967 10 17131845243682740686
5943 1 15535552645648491713

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.95
1.06
0.94
0.07
0.13
-0.08
-0.23
0.15
-0.61
-0.07
0.4
-0.05
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.255

>  <PUBCHEM_SHAPE_VOLUME>
69.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
