2519
  -OEChem-10252612313D

 24 25  0     0  0  0  0  0  0999 V2000
    0.6863   -2.4644   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    0.1269    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    1.2317    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521    0.1435    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -1.1879    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    2.1187    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -0.1259    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    1.0993    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -1.3739    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    0.0706    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854    1.5080   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    2.5552   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395   -0.8057   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -2.3955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.9978   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    3.0961    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.4964   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    3.0952   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -0.2698   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -1.4214    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617   -1.4205   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -3.3117    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -2.3816   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -2.3813    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2519

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.69
11 0.04
12 0.3
13 0.26
14 0.3
15 0.15
2 -0.57
3 -0.42
4 0.05
5 -0.42
6 -0.57
7 -0.24
8 0.29
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 6 11 cation
5 4 6 7 8 11 rings
6 3 5 7 8 9 10 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>
000009D700000001

> <PUBCHEM_MMFF94_ENERGY>
22.901

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.487

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338799025773621285
11132069 177 18339075025094499008
12524768 44 18342463625094026902
13140716 1 17978511158789908153
16945 1 18338517550775811621
193761 8 15816500986559935910
20588541 1 18339082691204868851
21501502 16 18338796715286957384
22802520 49 18128840606503503494
2334 1 18338516344016692929
23402539 116 18270382932679789735
23552423 10 18262240993325675966
23559900 14 18199193898169584358
241688 4 18266458702623303353
2748010 2 18266180539182415717
5084963 1 17698433339235542986
528886 8 18267580380709240570
53812653 166 18198902694142226312
66348 1 18339079396917369615

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
4.01
2.83
0.58
0.71
0.08
0
-0.48
0
-0.81
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.88

> <PUBCHEM_SHAPE_VOLUME>
143.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$