8111
  -OEChem-04232405423D

 20 19  0     0  0  0  0  0  0999 V2000
    0.0012   -0.4417    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.3312    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3319   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.3856    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    0.3847    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.4958   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.4959    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.0321   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    1.0318    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.0345    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0282   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -1.0490    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -1.1574    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -1.1269   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -1.1516   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.1369    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    0.8989    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -0.2690    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    0.9536    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    0.9383   -0.8306 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
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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>
8111

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
12 0.36
17 0.36
18 0.36
19 0.36
2 -0.99
20 0.36
3 -0.99
4 0.27
5 0.27
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
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>
00001FAF00000001

> <PUBCHEM_MMFF94_ENERGY>
-10.4169

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088963353441
14325111 11 18410573985151613538
5460574 1 9295289443344817602

> <PUBCHEM_SHAPE_MULTIPOLES>
129.11
6.16
0.75
0.58
0
0.03
0
-0.34
-0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
220.589

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$