1043
  -OEChem-04242406583D

 14 15  0     0  0  0  0  0  0999 V2000
    1.1786    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.6772    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    0.6936   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.7028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    1.3183   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241    0.6961    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.6570    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    2.4022   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    1.2715    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.2534    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.2166    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1043

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 0.47
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.62
3 -0.62
4 -0.62
5 0.31
6 0.62
7 0.16
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
3 2 3 6 cation
3 3 4 10 cation
6 1 2 5 6 8 9 rings
6 3 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000041300000001

> <PUBCHEM_MMFF94_ENERGY>
30.4875

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.629

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574015221523100
14325111 11 18410573989451959521
16945 1 18410856559655639812
18185500 45 18410572898540581998
193761 8 15888840394681812064
21040471 1 18410856542581356612
23402655 69 18268412561410694917
23552423 10 18261113001753929494
2748010 2 18410855490198207782
29004967 10 18334299781269456408
369184 2 18410852161635483065
5084963 1 18343864411386621040

> <PUBCHEM_SHAPE_MULTIPOLES>
185.87
3.33
1.55
0.58
0.03
0.01
0
-0.02
0
-0.02
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.702

> <PUBCHEM_SHAPE_VOLUME>
95.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$