12057
  -OEChem-05062400453D

 15 15  0     1  0  0  0  0  0999 V2000
    2.0090   -0.2391   -0.4603 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.2218   -1.0691    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.1259   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.0875   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    1.1504    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2077   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2683    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.0896   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.1483    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.0396    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.1792   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.2321    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9615   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    0.2401    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.8204    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12057

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.49
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.5
2 -0.55
3 -0.5
4 0.06
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 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>
00002F1900000001

> <PUBCHEM_MMFF94_ENERGY>
19.3743

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201995568642624019
12897270 3 18341900731090958724
12932764 1 18041285378496324156
14325111 11 18412268311290397733
14390081 3 18271527580240074932
15310529 11 17603588525641591101
16714656 1 18343308075909636861
16945 1 18268433438597392999
18185500 45 18336547230254942446
20645464 45 17203314616227169986
20871998 184 17916311704518617111
21040471 1 18126853689943821149
23552423 10 18261959664298673796
2748010 2 17042610816897066125
29004967 10 16225769622644194116
369184 2 18113335301801685097
5084963 1 17845096168667205446

> <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.69
1.47
0.74
1.14
0.08
0.05
0.13
0.19
-0.21
0.03
0.22
-0.1
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
351.978

> <PUBCHEM_SHAPE_VOLUME>
105.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$