5354883
  -OEChem-10261508113D

 22 22  0     0  0  0  0  0  0999 V2000
    3.2134    0.6563   -0.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -0.5176    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3886   -0.2945   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.6474   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.0420    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2935   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.1249    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.3795    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.9560   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.2883    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    0.3805   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509    0.4141   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -1.6295   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    1.8545    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.3408   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    1.1000    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.3028    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.2872    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    2.4203    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.7338   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    0.6434   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.2114   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354883

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
12
9
5
11
3
2
10
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 -0.15
12 0.66
13 0.15
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.06
3 0.03
4 -0.18
5 -0.15
6 -0.15
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B58300000001

> <PUBCHEM_MMFF94_ENERGY>
26.1655

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18412831308335478603
11062470 55 7853859386170818310
12932764 1 17560787845018162891
13897977 58 18335143098319799333
14123238 8 17489869358333285036
17834076 25 14129055911203491023
1986462 14 18343302573856116076
20279233 1 17203895166893130454
20300324 65 18341331171235518697
204376 136 15430042075739474066
20645477 56 18340207397670180257
20645477 70 16988290772562460758
21119208 17 18408041818747538700
22485316 2 17775845727063552174
23402539 116 18342168973035995244
23559900 14 18202279221901041872
42788 4 18410573994390193220
573450 72 18336536145234612546
77779 3 18409731759640265582

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.77
1.21
0.66
10.9
0.06
0.01
0.37
-0.82
-1.08
-0.03
0.09
0
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.7

> <PUBCHEM_SHAPE_VOLUME>
135.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
