77743
  -OEChem-10241504443D

 17 16  0     0  0  0  0  0  0999 V2000
    1.9850   -0.7755    0.0047 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -0.1907   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -0.4052   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.3657    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356    0.5548   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.4509   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8055   -1.0668    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -1.0400   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    0.9862    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    1.0196   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    1.2058   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.1978    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8066    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.8014   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.0739   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773   -0.0628   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    1.0809    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77743

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
10
15
12
18
13
17
19
14
5
16
2
11
6
9
7
4
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
13 0.36
14 0.36
2 -0.99
4 0.23
5 0.27
6 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <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>
00012FAF00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2409

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17675924300252757333
12932764 1 15769765819403276910
14325111 11 18410573955097281539
14390081 3 18413387635692000488
16714656 1 18412261722694319773
29004967 10 17821736009253642928
5460574 1 9223228550603201282

> <PUBCHEM_SHAPE_MULTIPOLES>
122.35
5.29
0.88
0.62
0.22
0.05
0
-0.39
-0.02
-0.26
0
-0.07
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
194.591

> <PUBCHEM_SHAPE_VOLUME>
87.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
