51683
  -OEChem-04192419113D

 27 28  0     1  0  0  0  0  0999 V2000
    1.2984   -1.3904    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -2.2347   -0.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.1237    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.9945    0.1685 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1858   -0.3128   -0.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1705   -0.9714   -0.2321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4072   -0.9936    0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1322    0.1775   -0.5568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3411    1.4645   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.9137   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -0.0919   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665    1.3208    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -0.1981   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -1.8404   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.2034    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.1380   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.0998    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    2.0371   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    2.1112   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    2.8738    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979   -0.5319    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -0.0436   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    1.9727    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.2893    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.6084    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -2.0537   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    0.9013   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.27
2 -0.68
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.81
5 0.27
6 0.28
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000C9E300000001

> <PUBCHEM_MMFF94_ENERGY>
25.5111

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.765

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10695496773784427179
12524768 44 18339931389717118311
12716758 59 18271258118276231502
15775835 57 18336273327437709753
16945 1 18412272739216998740
18185500 45 18336547208906725903
193761 8 14449374889940675973
20871998 184 18130793399115144751
21040471 1 18268435645994441749
23235685 24 18129381510099611169
2334 1 17978514461535498773
23402539 116 18201428195284331791
23552423 10 18189899896975762493
23559900 14 18272380733540525212
241688 4 15528838276219983961
2748010 2 17977671913500774613
29004967 10 16153718582700044524
369184 2 16226051097578888581
5084963 1 18271250529021572560
528886 8 18413107272842592723
6333449 129 18343019977882547517
66348 1 18411421734665929565

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.74
1.98
0.77
0.88
0.17
-0.07
-0.27
-0.24
-0.76
0.05
0.11
0.12
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.819

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$