118785
  -OEChem-12282220513D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.2505   -0.0296    0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    0.7215   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -0.0131    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    0.0213   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.0265   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.1395    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    1.0637    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -0.6508   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.8647    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418   -0.9063    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.9121   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.8473   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    0.9032    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    0.0517   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.8711    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -2.1441    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.0765    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -1.2171   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118785

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.26
6 -0.3
7 0.04
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
3 1 2 7 cation
5 1 2 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001D00100000001

> <PUBCHEM_MMFF94_ENERGY>
0.5162

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15339120126017000416
12897270 3 18413108376960378750
14325111 11 18408886226656050498
14390081 3 18334011705181427056
16714656 1 18410856564151034719
21040471 1 18267010662087755833
23552423 10 18261390121596794226
29004967 10 16271930419471447378
369184 2 18411419513998974002
5460574 1 8935002568472019720

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.48
1.03
0.72
3.53
0
-0.02
0.03
0.65
-0.58
0
0.14
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.426

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$