61661
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.5498    0.9386    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    0.3776   -0.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -0.3818    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.7228    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -1.1366   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.2210   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    1.0279    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1180   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.9012    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.6218   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -2.2123   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904   -0.4435   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    2.0272    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.9863   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.7559   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.0370    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
61661

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
11 0.15
12 0.15
13 0.15
2 -0.56
3 -0.04
4 0.46
5 -0.15
6 -0.15
7 -0.01
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000F0DD00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.0433

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.234

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18413387652797854254
14325111 11 18409730651586156490
14390081 3 18412822486667779408
16714656 1 18342175578912032439
21040471 1 18268985393471433851
23552423 10 18261391216834592718
29004967 10 15554450712362681194
369184 2 15213016063622269321
5460574 1 9439405730905946986

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.23
1.1
0.62
3.29
0
0
-0.42
0.33
-0.45
-0.02
0
0.02
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
307.671

>  <PUBCHEM_SHAPE_VOLUME>
92.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
