61155
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.0632    0.6720    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -1.6847   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146   -0.0673   -0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.4431    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.7397   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.4034    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -0.9621   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    1.1809    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.0018   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.6821   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -2.6848    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    1.7590   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.3269    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.8808   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.9286    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.1750   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -2.2299    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -3.3533    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -3.2712    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    1.4103   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    2.0293   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.6619   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61155

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
10
13
16
9
5
3
7
17
6
4
14
12
18
1
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 0.66
11 0.28
12 0.06
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.36
3 -0.57
4 0.08
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EEE30000000A

>  <PUBCHEM_MMFF94_ENERGY>
53.0923

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409728430708243470
12326174 3 17531803528835533034
12423570 1 11819285395047921769
12716758 59 18196933494539210320
14993402 34 18261112984890643132
15219459 52 18261958547870998924
15775835 57 18272938197681583449
16945 1 18340195311267991657
19021347 11 18337388244960195627
20645476 183 18115877471596023430
21028194 46 18260830427265682005
21040471 1 18268985547821250633
23552423 10 18338796715360907863
23559900 14 18060700598771741400
2748010 2 15818734081923019813
5084963 1 18413388756409426349
528862 383 18265052423146457331
528886 8 18408600361790305169
57177213 63 18336270063341445757

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.62
2.22
0.92
0.1
1.35
0.02
-1.13
0.56
0.54
-0.13
0.04
-0.14
-0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.753

>  <PUBCHEM_SHAPE_VOLUME>
130.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
