19543
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.3438    0.6484   -0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.4845   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    0.0988   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.0145   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0934    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -1.2740    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -1.0658   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.0365   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    1.5711   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    0.7337    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.2964    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    2.0348    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -1.1454    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -2.0735    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -1.5718    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -1.7740   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.3357    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19543

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
6
2
16
3
7
11
8
15
4
9
5
13
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.15
17 0.15
2 0.2
3 -0.28
4 0.45
5 0.14
6 0.06
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00004C570000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.9539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17531821142385656943
20096714 4 17202760531017695128
21040471 1 18040997306560558071
24536 1 18115026432168296583
29004967 10 18130792209519856230
5084963 1 18261962842827699869

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.82
1.27
0.91
0.42
0.24
0.03
-0.22
0.29
-0.19
0.17
-0.14
-0.04
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
252.897

>  <PUBCHEM_SHAPE_VOLUME>
88.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
