12180
  -OEChem-04252423053D

 17 16  0     0  0  0  0  0  0999 V2000
    1.6071   -0.7665    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    1.3696   -0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    0.3924    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -0.5733   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.3493   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977    0.1541   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.2270    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    1.0189    0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.0698   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -1.1968   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.2192    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    0.3613    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254   -0.9557   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -1.0103    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    0.3694   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -1.0613    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.3760    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12180

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
8
6
12
10
7
11
4
14
2
5
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.06
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002F9400000001

> <PUBCHEM_MMFF94_ENERGY>
2.9541

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17131832062301365755
14325111 11 18410856559893042627
20096714 4 18339361975932842369
29004967 10 18409451362462995530
5460574 1 9223229645904335747

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.6
0.97
0.59
0.81
0.21
0
-0.72
0.01
-0.15
0
0.04
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.957

> <PUBCHEM_SHAPE_VOLUME>
86.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$