239
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.6172    0.8158   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.2757    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.7058   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510    0.6044    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    0.6464   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.0851    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.0734    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    1.6190    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.1944   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010    1.1676    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -1.1764   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.6587   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.3950   -1.0708 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  5  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  0  0  0  0
  4  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>
239

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
2
4
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.06
5 0.27
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <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>
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>
000000EF00000006

>  <PUBCHEM_MMFF94_ENERGY>
1.2126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 12107788480137316177
20096714 4 18187091619676950036
24536 1 17894632539127034481
29004967 10 18260275169704118129
5943 1 13703999812826247776

>  <PUBCHEM_SHAPE_MULTIPOLES>
106.76
2.26
1.1
0.77
0.5
0.18
0.06
0.21
-0.43
-0.11
0
-0.04
-0.11
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
191.137

>  <PUBCHEM_SHAPE_VOLUME>
69.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
