13289080
  -OEChem-04232418323D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.5492   -1.7256   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    0.5944    0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.2041    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -0.4253   -0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1585   -0.6569    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    1.5967   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    0.4126   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.3064    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790   -0.5602   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -0.1806    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.8144   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -1.6381    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.3056   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    1.5636   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.0067    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    1.3901   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.1187   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.6189    0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886    1.1179    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13289080

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
18 0.4
19 0.4
2 -0.68
4 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00CAC67800000004

> <PUBCHEM_MMFF94_ENERGY>
10.2074

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18265893562616375446
20096714 4 18411135878611690868
21040471 1 18341894116662026564
24536 1 18197481025491278748
29004967 10 17968095261980969592
5084963 1 18272076193597774637
5943 1 12602394860987316671

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.5
1.48
0.79
0.07
0.04
-0.03
-0.17
-0.37
0.28
0.09
-0.19
-0.07
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
234.776

> <PUBCHEM_SHAPE_VOLUME>
87.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$