2519
  -OEChem-06042102303D

 24 25  0     0  0  0  0  0  0999 V2000
    0.4700    2.5688    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.4436   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -1.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    0.1412   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    1.0797   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.9372    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579    0.2592   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -1.0264   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.4220   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.2495   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.1998    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.6960    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    1.2061    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.1881    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.5787    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -3.1973   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -2.7596    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -3.1963    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    0.7801    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    1.8092   -0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.8083    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    3.1651   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.1027    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346    2.1021   -0.8849 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

$$$$
