69354
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.4127    0.4168   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -0.3597    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6734   -1.0977   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.1323   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    1.2899    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -0.0240    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    0.0471    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -0.7491   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511   -0.6555   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    2.0468   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.9574   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    1.5135    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.1303   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -1.5216   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.0417   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316   -1.2229   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -1.1891   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569   -0.2275   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703   -1.3380    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69354

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
19
27
26
18
12
31
17
3
11
40
7
5
4
39
20
14
13
34
32
38
22
35
33
2
23
10
16
25
24
6
36
37
21
9
30
15
28
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.57
3 -0.57
4 0.06
5 0.06
6 0.45
7 0.66
8 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00010EEA00000013

>  <PUBCHEM_MMFF94_ENERGY>
10.543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 16081378457276354086
12932764 1 17676202490022533237
14325111 11 18410575123824316749
14390081 3 7853577902715007975
15310529 11 16515400750787147678
20711983 171 16515957061090434015
21293036 1 18186810192150400350
23552333 60 18333449871882709600
23552423 10 17969785378766869477
29004967 10 15698001795286495804
5084963 1 18131357379612504537

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.58
1.2
0.85
2.07
0.2
-0.12
-1.55
0.53
-0.08
0.11
-0.52
-0.07
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.378

>  <PUBCHEM_SHAPE_VOLUME>
104.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
