5282707
  -OEChem-03291604423D

 18 17  0     0  0  0  0  0  0999 V2000
    3.0478    0.9381    0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -1.2441    0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -0.3387    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    0.2613   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.1638    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -0.2580   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.5351   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -0.0575    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.0814    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.4331    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    1.3558   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -0.0020   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0664    1.2526    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958   -0.2771    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -0.1071   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025   -1.3358   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.6128   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    0.5959    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
7
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
16 0.15
17 0.15
18 0.5
2 -0.57
4 0.14
6 -0.29
7 -0.14
8 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00509B9300000001

> <PUBCHEM_MMFF94_ENERGY>
4.1803

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412827993058452449
12897270 3 10015866483225149277
12932764 1 17846206765547641205
14325111 11 18413108368412752535
14390081 3 12463571764173216091
20871998 22 17984706606639955934
21293036 1 8790878580092570391
29004967 10 18259983777695367496
3248919 1 17603871121673259853
5460574 1 10447931676177132325

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.17
0.9
0.7
2.8
0.1
-0.03
-0.18
1.02
-0.56
0.02
0.16
-0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.301

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
