6184
  -OEChem-10261507003D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.9609   -0.9015    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.4684   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.1630    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.6014    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.8817    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.0193   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    0.2966   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    1.0873   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    1.1316    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.8029    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188   -0.8186   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.2306    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -1.2550   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.5011    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    1.5405   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441   -0.7632    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.6530    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.6314   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    1.0413   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6184

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
19 0.06
5 0.06
7 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000182800000001

> <PUBCHEM_MMFF94_ENERGY>
-1.9823

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16588023502412812060
14325111 11 18410856534123186882
29004967 10 16988565688496141257
5460574 1 9223226347506569984

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
5.88
0.9
0.6
1.61
0.01
0
0.74
0.02
-0.31
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
240.234

> <PUBCHEM_SHAPE_VOLUME>
91.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
