5570
  -OEChem-04262403403D

 17 17  0     0  0  0  0  0  0999 V2000
    2.3191    1.5263   -0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.6555    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    0.5154   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.8705   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.1029   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.7661   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2105   -1.4422   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    1.5613    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.2753    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.9342    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -0.9672    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -2.2420    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.4100   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.1816   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    1.8593    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -2.8222    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.98
11 0.15
12 0.15
13 0.15
17 0.15
2 -0.9
3 -0.21
4 0.21
5 -0.18
6 0.21
7 -0.15
8 0.49
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000015C200000001

> <PUBCHEM_MMFF94_ENERGY>
26.8058

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18338794499279238831
14325111 11 18410573985177993792
16945 1 18338516326726112423
193761 8 14735918606770679846
19973954 147 18338518659062198196
20653085 51 18337965527261460976
20871998 184 18128262383393319319
21040471 1 18410855434469179783
23235685 24 18339637824439182697
23552423 10 18260829358019330790
241688 4 16322595563176651387
2748010 2 18411139159903226173
369184 2 18341894146689841914
5084963 1 18273495684399473162

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.8
1.82
0.59
1.01
0.16
0
-1.24
0
-0.59
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.806

> <PUBCHEM_SHAPE_VOLUME>
108.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$