9845
  -OEChem-05052404563D

 13 12  0     0  0  0  0  0  0999 V2000
    1.9004    1.6438   -0.0034 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    0.1954    1.0912 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088    0.1906   -1.0887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.6422    0.0037 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.1898    1.0917 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.1996   -1.0880 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.0985   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -1.8235    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -1.8237   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.3521   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    0.3515   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.6080    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -0.6082   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9845

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.34
10 1.08
11 1.08
12 0.66
13 0.66
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.3
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000267500000001

> <PUBCHEM_MMFF94_ENERGY>
13.8383

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.16

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17240777189441147291
124424 183 17458890562069629800
12897270 3 18412543240589048431
12932764 1 18410576188469790918
13380535 21 18338815462571830214
13380535 76 18410848863058979782
14144814 61 18410291393546540770
14325111 11 18410855430126694247
14390081 3 18272367572594964057
15775835 57 18410581681732968996
16945 1 18410856559639802564
19973954 147 18410578378908406113
21040471 1 18410855451765307878
230 275 18412539907952928560
3248919 1 18131632322007229030
369184 2 16081084892035270291
6333449 129 18341611572402145431
8030462 33 18341611477812345927

> <PUBCHEM_SHAPE_MULTIPOLES>
206.28
5.07
1.46
0.84
0
0.25
0
-1.19
0
0
0
0
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.557

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$