10219767
  -OEChem-05132423263D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.5219   -1.7493    1.1126 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.2485    1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -1.3562   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    2.2315    0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.5811    0.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.3418   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9743   -0.1762    0.1171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1564   -1.3290   -0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4276    1.1856   -0.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3364   -1.2118   -0.1284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8492    0.1989   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    1.2848   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    0.4095   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.2513   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -2.2797   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    1.3539   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230   -1.8178   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.2825   -0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976   -1.1103    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.1364   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    2.1473    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274   -0.4758    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
10 0.48
11 -0.12
12 -0.29
13 0.71
18 0.15
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.5
3 -0.68
4 -0.68
5 -0.65
6 -0.57
7 0.28
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
009BF0F700000001

> <PUBCHEM_MMFF94_ENERGY>
22.4179

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13288029103630588206
12524768 44 18411144661919927645
16945 1 18343298141460403158
17990270 104 18411140216544328213
20511035 2 18266735964627512412
20711985 344 17119462298743414398
21040471 1 18334860579407520956
23211744 41 18337668715120066461
23235685 24 18342454854886729444
23419403 2 16026004938704388516
241688 4 17693949496531561176
2748010 2 18334581247967644237
5084963 1 18343866597630528195

> <PUBCHEM_SHAPE_MULTIPOLES>
230.91
3.44
1.9
1.12
2.23
0.33
0.07
0.84
-0.27
-0.61
0.07
-0.46
-0.44
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.059

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$