12988
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9925    0.6056   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -0.8684    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.0871    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.7242   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -0.5162   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    1.4160    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -1.9036    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -0.6838    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.9428   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.4106    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.2446   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -1.1682   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -1.1113    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089    1.8928    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    2.0862   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    0.6538   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12988

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.15
15 0.15
16 0.4
2 0.14
3 -0.28
4 0.28
5 0.14
6 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 1 donor

>  <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>
000032BC00000007

>  <PUBCHEM_MMFF94_ENERGY>
8.0003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8070031086026716047
16714656 1 18201720660750160143
20096714 4 18047760290824246232
21040471 1 17692246335666388457
24536 1 17985816034750541006
29004967 10 18340772640756167251
5943 1 13600739083898663355

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.53
1.27
0.7
0.15
0.34
0.03
-0.24
-0.45
-0.1
0.05
-0.03
-0.07
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
208.032

>  <PUBCHEM_SHAPE_VOLUME>
77.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
