1182
  -OEChem-10241504553D

 19 18  0     1  0  0  0  0  0999 V2000
    1.5439    1.4660    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.3890   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -1.7690    0.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -0.0270    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.3302    0.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7195   -0.6366   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    1.4778    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.2081   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.4714    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    0.1006    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -1.7246   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761   -0.2300   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -0.4208   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.9998   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    1.6664   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9208    1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.1759    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -1.9359    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.8111   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 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>
1182

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.99
5 0.33
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000049E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6968

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17773308152546740957
137420 1 15601679443880456082
18185500 45 18049710837384302099
20096714 4 18337677399491314993
21040471 1 18113908173066276280
23552449 1 17615688874443591384
24536 1 18116725190602683780
29004967 10 12247683815420902766
5084963 1 17022620896466140539
5943 1 13524634801712971243

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.37
1.52
1.04
0.15
0.14
0.14
0.48
0.59
0.03
-0.28
0.02
-0.33
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
272.212

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
