79085
  -OEChem-04232415523D

 20 19  0     0  0  0  0  0  0999 V2000
   -0.4855   -0.4693   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    0.5074   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    0.0144    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.0236   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.9523   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.4884    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    0.8618   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -1.4740    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566   -0.7865    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -0.7841   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.9854   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    1.9589    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    1.6376    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    1.9597   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.9237   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.6288   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.6381    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.7293    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.9065    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -1.9124   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  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>
79085

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.45
2 -0.45
3 0.33
4 0.33
5 0.06
6 0.06
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000134ED00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1992

> <PUBCHEM_FEATURE_SELFOVERLAP>
11.627

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410854403597875077
12932764 1 17489298702691544006
14325111 11 18410573976587916288
14390081 3 18413669119153241608
15310529 11 18343580741771357855
19973954 147 18411139091220990868
21040471 1 18410575119471301122
23552423 10 18261676965193174954
29004967 10 18334298677563075082
3248919 1 18338224986177705451
5460574 1 9223238441902314978

> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
4.66
1.45
0.6
0.19
0.01
0
-0.12
0
-0.1
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.141

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$