8113
  -OEChem-06042102333D

 18 17  0     0  0  0  0  0  0999 V2000
    3.5915   -0.3494    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -0.3491   -0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -0.3720   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.3726    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.4953    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.4953   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.0031   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.0520    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -1.0110    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -1.0456   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    1.0623    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    1.1166    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942    1.1446   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.1120   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.1560    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.2288    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.8685    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8113

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
3
16
15
18
5
7
2
12
10
9
11
6
17
8
14
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
12 0.36
17 0.4
18 0.4
2 -0.68
3 -0.9
4 0.27
5 0.27
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 3 donor

> <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>
00001FB100000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7306

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088979216673
14325111 11 18410573985151464130
14390081 3 18413105065282410017
5460574 1 9223231845006647617

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
5.96
0.75
0.58
0
0.03
0
-0.33
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
219.256

> <PUBCHEM_SHAPE_VOLUME>
85.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
