3485
  -OEChem-06042102313D

 15 14  0     0  0  0  0  0  0999 V2000
   -2.5643   -1.1122   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -1.1006   -0.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.0930    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.9464   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.9357   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    0.1137    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    0.1241    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.5383    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -0.5968   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.5620   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    1.6128    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.5575   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868    1.6015    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.6932    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.7209    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
11
10
8
4
9
7
13
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.06
15 0.06
2 -0.57
4 0.06
5 0.06
6 0.45
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000D9D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5598

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410573989472961088
23552423 10 18187366536243699053
29004967 10 17561084691782903288
5460574 1 9295290542835515272

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.57
1.13
0.59
0.06
0.1
0
1.28
0
-0.01
0.01
0
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.598

> <PUBCHEM_SHAPE_VOLUME>
84.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
