998
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.3706   -0.4997   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    0.1553    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.3530    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    1.2566    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.1309    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208    1.0718   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.3158   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -0.2144   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    0.3242   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3140    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.4187    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    2.2637    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.9973    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    1.9293   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829   -2.3173   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.3584   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    1.1303   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
998

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.06
2 -0.14
3 0.2
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000003E600000002

>  <PUBCHEM_MMFF94_ENERGY>
18.6463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411695478474621762
12897270 3 18409165528141867670
12932764 1 17749382667967961520
13024252 1 17240488021988111939
16714656 1 18408601474413532217
16945 1 18335406985463247313
20201158 50 18060423491080399798
20645464 45 18058426842161865504
20653085 51 17821738216714118716
21040471 1 18265034861125358817
23235685 24 18336260159252486045
23552423 10 18260545683845089922
2748010 2 17975681007607538387
29004967 10 16558750139305418528
369184 2 10015588285171367933
5084963 1 18342174479200003169

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.15
1.32
0.78
2.74
0.04
-0.04
0.33
1.04
-0.65
-0.01
0.19
-0.01
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.443

>  <PUBCHEM_SHAPE_VOLUME>
103.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
