13044596
  -OEChem-04262412193D

 20 19  0     1  0  0  0  0  0999 V2000
    1.1110    0.1651   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.5600   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    0.2648    0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.1142    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -0.2315    0.3925 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4077    1.4910    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -0.9450    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.7013   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.2476    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    1.5430    1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    2.2929    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    1.7125    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.6897    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -1.0400    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.9267    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    0.6974   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    1.7290    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.7310   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -1.5581   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.6532   -0.1338 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  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13044596

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
8
1
6
9
12
4
13
5
11
7
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 0.28
5 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
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>
00C70B7400000003

> <PUBCHEM_MMFF94_ENERGY>
18.7776

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.536

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18411134757619873969
21040471 1 18335142024419511841
24536 1 17202782486684628186
29004967 10 15626219113399270635
5084963 1 17749391421227238369
5943 1 13367313865033977572

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.86
1.34
0.89
1.51
0.02
-0.26
-0.14
0.32
-0.36
0.18
-0.3
-0.06
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.308

> <PUBCHEM_SHAPE_VOLUME>
94.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$