11807
  -OEChem-05082404423D

 17 16  0     0  0  0  0  0  0999 V2000
    2.0482   -0.0091   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.2600    0.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    0.0004    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.2030    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.9840   -1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.4384   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058   -0.4760    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.2260    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.8198   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    2.0234   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    0.8732   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.6134   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -1.6549   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -2.1674    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.1555    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    1.2265    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -0.9611   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
11807

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
15 0.36
16 0.36
17 0.4
2 -0.99
3 0.27
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002E1F00000001

> <PUBCHEM_MMFF94_ENERGY>
2.959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9638656371880415027
139733 1 8212216678213865374
16714656 1 18334019388751117830
20096714 4 16702306706638856120
24536 1 17559371725818351160
29004967 10 17095809930918729496
5943 1 12352871150945262951

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
1.74
1.16
1.1
0.92
0.05
-0.1
-0.02
-0.18
-0.35
0.45
-0.28
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.652

> <PUBCHEM_SHAPE_VOLUME>
75.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$