1018
  -OEChem-06042102303D

 14 14  0     0  0  0  0  0  0999 V2000
    2.2636   -1.1725    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.0948   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702    0.0558    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    1.2417    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    1.1632    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.0811   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.2079   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229    0.0774   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    2.2109    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    2.0700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.1663   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -2.2020   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.1457    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1018

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.15
11 0.15
12 0.15
13 0.15
14 0.5
2 -0.57
3 -0.62
4 0.4
5 -0.15
6 -0.15
7 -0.15
8 0.16
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 9 anion
6 3 4 5 6 7 8 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>
000003FA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.2119

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18266731566264477497
12897270 3 18339081596130639804
14325111 11 18410855434448236673
16714656 1 18410857668010422781
16945 1 18338517576661737893
18185500 45 18264771145579811271
19973954 147 18411421695868974432
21040471 1 18338798909867675969
23552423 10 18260831496728395406
2748010 2 18410575076125898525
29004967 10 18261679293081027017
369184 2 18411979161159493961
5084963 1 18271802359204327321

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.41
1.47
0.59
0.92
0.02
0
-0.01
0
-0.11
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.766

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
