7219
  -OEChem-04192423023D

 17 18  0     0  0  0  0  0  0999 V2000
    0.2327    0.7102    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    1.2290    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -0.6917    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.0627   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -1.1479    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.4149    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264   -1.4208    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.6872   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.7183   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.8132   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    1.8125    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.1004   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -2.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    2.4991    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -2.5055    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.2122   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -1.2638   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7219

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.28
3 0.03
4 -0.29
5 -0.18
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001C3300000001

> <PUBCHEM_MMFF94_ENERGY>
23.9257

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.236

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12217886393283762972
12897270 3 18410575123370571252
16945 1 18410575076115355334
18185500 45 18266739271393621239
193761 8 15456494508321160740
21040471 1 18338517434875076096
23402655 69 18195790896517355437
23552423 10 18261114092717885646
241688 4 18408602586725809041
2748010 2 18266739271398779125
29004967 10 18261960746561841162
369184 2 18410569582815267083
5084963 1 18272368646342036891

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.09
1.6
0.62
0.17
0.03
0
-0.02
0
-0.12
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.076

> <PUBCHEM_SHAPE_VOLUME>
95.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$