128913
  -OEChem-04232417273D

 20 22  0     0  0  0  0  0  0999 V2000
   -3.0229   -1.0123    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -1.8001   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    2.2254    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.7395   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.4554   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.9354   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.3133   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    1.2351    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.0203   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.1341    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    0.0477    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -1.2536    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.3929   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -2.5978    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    2.2680    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    0.0048    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.4081    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.0315    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128913

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.28
10 -0.15
11 0.47
12 -0.01
13 -0.14
14 -0.07
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.16
20 0.15
3 -0.57
5 0.09
6 0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 6 10 12 rings
6 2 5 7 11 13 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001F79100000001

> <PUBCHEM_MMFF94_ENERGY>
30.0931

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408881832667461237
10967382 1 18410575106148471396
11132069 177 18412818084099343818
11471102 20 18410569561350960703
12032990 46 18409737248408224195
13221675 6 18410575063267565126
13380535 76 18410008870693099578
13897977 150 18410571824925527477
14144814 61 18411419479539008969
14325111 11 18410856576957036161
14790565 3 15389805040089546790
15196674 1 18410573967992693958
15219456 202 18408602561029806017
15442244 35 18196092136057309770
15536298 74 18343582945395477192
15775835 57 18411143549396849332
16945 1 18338517443401648710
17844478 74 18040442066305652053
17990270 104 18339925913739460174
18186145 218 18342462508407655189
193761 8 17762337319971620839
19591789 44 15667341226451414915
200 152 18131057239340876565
20201158 50 18410573955092182226
20645477 70 18412540990538193807
21267235 1 18411146826531028439
21501502 16 18339641238832642567
2334 1 18266458882990778439
23402655 69 18341604881164832533
23463225 33 18409448068101695108
23552423 10 18335421278766261655
23559900 14 18342174411403906734
2748010 2 18337955696039044399
335352 9 18122343475919070165
5104073 3 18410573976577341803
528886 8 18411413999166091994
53812653 166 18343297093694299824
57096353 35 18268709579229997309
63268167 104 18411422778095036897
69090 78 18343014502258233143
7364860 26 18343301483462040928
8809292 202 18260274044206740107
9709674 26 18411141358964002559

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.66
1.87
0.6
1.33
0.19
0
0.2
0
-0.77
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.485

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$