75103
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4218    0.0537    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    0.0647    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0221    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    0.6899   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    0.6982   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -1.4843   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.0360    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    1.7305    0.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    0.6894   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573    1.7409    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.6820   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -1.9964    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -1.5617   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -2.0400    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719   -0.7638   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.5543   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75103

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
2
9
7
6
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
15 0.4
16 0.4
2 -0.68
4 0.28
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 6 hydrophobe

>  <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>
0001255F00000002

>  <PUBCHEM_MMFF94_ENERGY>
6.9646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408605893729203540
20096714 4 18408885165493270748
21040471 1 18412266150837250438
29004967 10 18335709299405065329
5460574 1 10231757790304369056
5943 1 11676856745902444135

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.71
1.17
0.65
0.03
0.47
0.03
-0.51
-0.31
-0.01
0.14
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
193.758

>  <PUBCHEM_SHAPE_VOLUME>
74.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
