171001
  -OEChem-05072415513D

 17 18  0     1  0  0  0  0  0999 V2000
    0.5193    0.8823    1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    0.6587   -1.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -2.1197   -0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.9454    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.5231    0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6613   -0.9155    0.3523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0144    0.3071   -0.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2025    1.1963   -0.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7678   -0.4315   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.0758    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.0320    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    0.0732   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    2.2681   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.1339    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.3379   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -2.2440   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.1940    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171001

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
16 0.4
17 0.4
2 -0.56
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00029BF900000001

> <PUBCHEM_MMFF94_ENERGY>
37.2386

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.575

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11753200292358447936
13024252 1 15868893596255373236
137420 1 12558325283820920435
16945 1 17604156904317636408
21040471 1 18409441484017122073
29004967 10 17169273628609129288
5084963 1 18113611257924839929
5943 1 14024867701115386192
68250623 7 17460345275877069459

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
1.87
1.53
0.96
0.34
0.61
0.11
-0.28
-0.18
0.27
-0.17
-0.21
-0.08
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.361

> <PUBCHEM_SHAPE_VOLUME>
92.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$