12170
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.4956    0.6591    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.0191   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    0.4337    1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -0.6376    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -1.6123    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.8100   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    0.4976   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    1.3557   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.1318    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.0012   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.9034    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -2.5156   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -1.7456   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.7796   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    2.4314   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    1.2253   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.5009   -1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    1.9433   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12170

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
3
10
6
2
9
4
12
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.06
13 0.15
14 0.15
15 0.15
2 -0.43
3 -0.57
4 -0.04
5 0.46
6 -0.15
7 -0.15
8 -0.01
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002F8A0000000B

>  <PUBCHEM_MMFF94_ENERGY>
18.7192

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.236

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336545027348273835
12897270 3 18342177777798092605
12932764 1 17775845718283557551
14390081 3 18272927211344968953
16945 1 18342452694581327139
19973954 147 18337394820665687797
21040471 1 18412259549456874074
230 275 18337382747417608202
23235685 24 18408886256341104548
23552423 10 18263363607646074527
369184 2 16298381370779943337
5084963 1 18339643347640446874

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.83
1.46
0.83
0.06
0.18
-0.11
-1.07
0.4
-0.08
0.1
0.44
-0.1
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.933

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
