999
  -OEChem-10261502303D

 18 18  0     0  0  0  0  0  0999 V2000
    3.5314    0.0473    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -0.0884   -1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.0141    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.0238    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.2170    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -1.1978    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602    1.2080   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.2070   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.0040   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.0130   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -0.8398    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.9248    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    2.1680    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -2.1420    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    2.1445   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.1506   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.0111   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773    0.0230   -0.4888 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>
000003E700000001

> <PUBCHEM_MMFF94_ENERGY>
18.8681

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341052912920462875
12897270 3 18412826893156402078
13024252 1 17530966895276665139
15310529 11 15626223489870712097
15775835 57 17895193264160932332
16945 1 18410004442855760297
20201158 50 17775566433566179062
20653085 51 16153425056150609591
21040471 1 18266166237215672201
21293036 1 18409439302558740813
23402539 116 18342161255001019164
23552423 10 18116147951345679713
2748010 2 17977088378317515195
29004967 10 16558750122056971106
369184 2 18411699880789706851
5084963 1 17167857582133643259

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.5
1.22
0.9
2.41
0.01
-0.12
0.02
-0.66
-0.88
0.04
0.38
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
400.324

> <PUBCHEM_SHAPE_VOLUME>
111

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
