7904
  -OEChem-04232416163D

 12 11  0     0  0  0  0  0  0999 V2000
   -0.1888    0.6729   -0.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.3405    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173    0.7621    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.1173   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -0.0348   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    0.0576    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    1.4194    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    1.3468   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.1394    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.6761   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -0.5274    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.7161    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7904

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
8
9
4
6
5
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.15
11 0.15
12 0.15
2 -0.57
3 0.06
4 0.66
5 -0.07
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001EE000000001

> <PUBCHEM_MMFF94_ENERGY>
11.6484

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10447632600556278951
14390081 3 17846777433710436825
20096714 4 18202279246906012792
21040471 1 18339079418629543982
24536 1 18189883245471925813
29004967 10 18186525401432667217
5460574 1 9151179748627150317

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.13
0.99
0.65
0.83
0.25
0.01
-0.5
0.41
-0.4
0.02
0.11
-0.02
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
202.112

> <PUBCHEM_SHAPE_VOLUME>
71.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$