7758
  -OEChem-04242419113D

 20 19  0     1  0  0  0  0  0999 V2000
   -0.1663   -0.4878   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    0.3994    1.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    0.5292    0.1714 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1660    0.1071   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    1.8357   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.2184    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.2514    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -0.9138   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599    0.6468    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.0038   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    1.7020   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    2.2218   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    2.6111   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -2.0368    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712   -1.1647    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -1.4667    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.9934   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.5010   -1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -0.7231   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7758

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.66
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 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>
00001E4E00000001

> <PUBCHEM_MMFF94_ENERGY>
9.4545

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15123505968983040727
12932741 1 16878503565460008147
18185500 45 18341896354350433390
20653091 64 18268153234846580032
20711985 344 17388803202885574308
21040471 1 17129893563383155201
23552423 10 18195526128192759695
23552449 11 18130496548033928480
24536 1 18191871347225978993
29004967 10 18040442113455320920

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.6
1.44
0.87
0.24
0.5
0.07
-1.64
-0.09
0.42
-0.19
-0.39
0.02
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.95

> <PUBCHEM_SHAPE_VOLUME>
98.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$