637511
  -OEChem-10261507583D

 18 18  0     0  0  0  0  0  0999 V2000
    4.3579    0.4145   -0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -0.2819    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    1.0571    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.2865   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.3916    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.9521   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725   -0.6306    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    0.3870   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.1995   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.2986    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    1.8710    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -2.3357   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.6553    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.4339    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -1.7341   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    0.6473   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.2254   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.3484    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637511

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.03
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BA4700000001

> <PUBCHEM_MMFF94_ENERGY>
23.0959

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16877660162558012894
12932764 1 17489575767043037138
13024252 1 16443066097542169297
14144814 61 18334293141540206090
14325111 11 18410292480452925754
15669948 3 18340477945822925926
15775835 57 18261112924339075128
20201158 50 18060138730226763190
20645464 45 17988931058803628695
20871998 184 18201442527437704847
23402539 116 18343011199486216655
23552423 10 18189051069872859565
369184 2 15863788391884423513
6333449 129 18342736316994122127

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.25
1.28
0.62
6.32
0.06
0.01
0.53
-0.39
-0.89
0.01
-0.03
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.065

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
