14514
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.5890    0.7764   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.4865   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -0.1718   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    0.1148    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -1.4315   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -1.2454    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    0.2646   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.9499    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.7435    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -2.3715   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -2.0096    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    0.3346    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    1.5897   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    1.5902    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.3645    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.3660   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -0.2060    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14514

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.15
2 -0.57
3 0.05
4 -0.04
5 -0.15
6 -0.15
7 0.59
8 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000038B200000002

>  <PUBCHEM_MMFF94_ENERGY>
7.3123

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335697303719578843
12897270 3 18411697703510326135
12932764 1 17677334879324370635
14325111 11 18410855464644753120
14390081 3 18413106160499057432
16945 1 18338516459896491846
19973954 147 18338799996489192073
21040471 1 18410856585773668166
23235685 24 18337104669760035116
23402655 69 18268976615170646293
23552423 10 18263647268565953535
2748010 2 18337955584348834775
29004967 10 18333736792624490587
5084963 1 18272091608066543002

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.09
1.44
0.6
0.37
0.09
0
-0.84
0
-0.02
0
-0.02
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.113

>  <PUBCHEM_SHAPE_VOLUME>
102.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
