6431224
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -0.8853    2.3656    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    1.5096    0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -1.2968   -0.1399 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1435   -0.7933    0.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1293   -0.0398   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650    0.7026    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.0834    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -2.2617    0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -1.1536   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.1161   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -1.8100   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.1542    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858   -3.1225    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.7787    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -2.6436    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -2.2400   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -0.7366   -1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.7560   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.5908    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -0.7134   -1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.8604   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.3678   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6431224

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.14
2 -0.57
22 0.45
3 0.14
4 0.06
5 -0.28
6 0.49
7 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
14

>  <PUBCHEM_CONFORMER_ID>
006221F800000001

>  <PUBCHEM_MMFF94_ENERGY>
13.0352

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18194121819826243829
12423570 1 10447631496634029191
12524768 44 18341612671723641822
137420 1 12796959228632172414
161256 15 18342174427797636581
16945 1 18270394980089311671
18185500 45 17472693624765110099
21040471 1 18263356044108114693
23211744 25 18193286199605383550
23552423 10 17831017927380517703
241688 4 18269273469617862161
2748010 2 17763457722410443668
5084963 1 18130501920906114523

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.57
2.29
0.85
0.15
0.18
0.03
-0.07
0.69
0.17
-0.56
-0.12
-0.28
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.561

>  <PUBCHEM_SHAPE_VOLUME>
115.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
