62007
 OpenBabel05082101303D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.7913   -2.3938   -0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.6884   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.3538    1.7767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.1496   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.1466    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -0.1383    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -2.4813    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823    0.9521    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904   -0.2508   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.0050    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -3.2006   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767    1.9302    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.7273   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    1.8178    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.8414   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    2.4550   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -2.8735    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.0629    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.0853   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1242   -4.2390   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973    2.7759    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.6409   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    2.5681    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    1.5427    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1529    2.5786    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.3407   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    1.7321   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    2.7406   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62007

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
2
25
24
23
8
13
5
17
9
6
26
7
14
16
19
10
20
15
18
3
4
21
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.28
10 0.81
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
25 0.15
3 -0.57
4 0.09
5 -0.09
6 0.05
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
5 1 4 5 7 11 rings
6 6 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000F2370000000C

>  <PUBCHEM_MMFF94_ENERGY>
35.1051

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 17170091682456330669
11640471 11 17896311601026109588
12173636 292 18267020742138843868
13134695 92 17610332749456806686
14142880 1 17607237955005593316
14250199 8 18194681458708032661
14648413 74 18191877716662505043
14790565 3 18051423056873981385
15342168 16 18333735702199157101
15490181 8 18410570660921130411
15534591 1 17897170345519364668
16945 1 18199172057327025315
17134986 127 18408328774144821356
1741750 31 18338516473187673144
19786989 88 18187918444152889109
20510252 161 18123756623265179122
20559304 39 17771051697294429379
20645476 183 18262511615035983282
20671657 1 18338797810545978390
21524375 3 18261670458607729080
2255824 54 18194965136755338511
23419403 2 17322448844396163426
23552423 10 18126839396625086347
23557571 272 17551795146121899440
2748010 2 18413388735203946539
3071541 158 17836361549469785011
350125 39 18410583893747082802
458136 41 18341346517301626963
474 4 18336263423406577497
5262128 65 16056595482224247624
7364860 26 17700116725850323379
81228 2 17621880215808909026

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.51
3.34
1.13
0.52
1.65
0.11
-5.37
-1.4
-1.94
-0.68
-0.35
-0.51
-1.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
668.504

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
