999
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.0487    0.6030   -0.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.2190    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947    0.3978    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    0.8583    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    1.3280    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.9629    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.8974   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7543   -1.3936   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -0.4634   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -0.0457    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.9154    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.8697    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    2.3909    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.7406    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    1.6214   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.4536   -0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.7989   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455    0.0179   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  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  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
999

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
3
8
4
2
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.66
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.5
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000003E700000006

>  <PUBCHEM_MMFF94_ENERGY>
25.0445

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18340760468797563057
12897270 3 18337674225584199796
12932764 1 18272932755904979585
14325111 11 18409728435103593361
15310529 11 17967253091613229769
15775835 57 18334862683915141692
16945 1 18341606031936245857
20201158 50 18059856151432966550
20645464 45 17774703351276884658
20653085 51 17241038804346851621
21040471 1 18339632331270950337
23552423 10 18263359359796525901
2748010 2 17907568478301264819
29004967 10 16200431377134662416
3248919 1 17749384888418334090
369184 2 18131063840241438585
5084963 1 18187640267489392057
8030462 33 18409444808274310470

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.43
1.43
0.73
1.59
0.12
0.03
0.18
0.8
-0.39
-0.06
0.21
-0.06
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.142

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
