5364409
  -OEChem-09042103453D

 21 20  0     0  0  0  0  0  0999 V2000
   -2.5774    0.8170   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.3891   -0.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -0.2079   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.1847    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771    0.3153   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.3565    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.4215    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -0.1914    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315    0.4064   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.1898   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -1.2996   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -0.2159    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.2766    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.0906    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    0.0237   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828    1.4078   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.4389    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    1.5027    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.1404   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.3035   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -0.2091    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364409

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
17 0.15
18 0.15
2 -0.57
4 0.14
6 -0.29
7 -0.14
8 0.71
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DAB900000001

> <PUBCHEM_MMFF94_ENERGY>
7.3185

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18259985972439454076
12932764 1 17677035919514731512
14325111 11 18408323298219728722
177051 138 10879993558115622380
18342897 14 13623530151713794550
190213 19 17603589612194431380
20201158 50 17632864109553161894
20211469 26 11312055435183891929
20279233 1 17704074001722217174
20645477 70 17775291504526108782
20711985 327 13470692568244360538
21119208 17 18334860506793821748
21293036 1 18344144786872854740
22485316 2 17132111342861063638

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.71
0.9
0.72
2.39
0.17
-0.01
-1.21
1.52
-0.45
0.01
0.23
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.186

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$