17783
  -OEChem-10111915083D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.0032   -2.7693    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.6861   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.7087   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.7060   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -1.4049   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    2.8813    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    1.4321    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    1.4381    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -1.4641   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.4584   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    3.2593   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    3.3185    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    3.2810    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    1.5771    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.9125   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    2.4087   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.8320   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.8637    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.2415   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.4320    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -1.6303   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.9447    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.3101   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -2.5379    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -1.1404    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.1017   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17783

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.14
12 0.14
2 -0.14
28 0.45
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 0.08
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000457700000001

> <PUBCHEM_MMFF94_ENERGY>
43.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266459802208738309
11206711 2 18265334095696990669
13140716 1 18410573942201785152
16945 1 18122343750738960900
193761 8 18410855460128226756
20588541 1 18121785198890222370
21040471 1 18410574036870601636
21501502 16 18410856563940044613
2334 1 18410856593999540932
23526114 1 18410856563934770005
23552423 10 18333734610939353158
23559900 14 18198912405918227918
241688 4 18410575054598327672
2748010 2 18410855460128174900
5084963 1 18202565076874261619
528886 8 18339074882896198672
53812653 166 18271242836598307377
66348 1 18410856538165018048

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.24
3
0.61
0
0.28
0
-0.18
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.108

> <PUBCHEM_SHAPE_VOLUME>
142.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$