NMPC 1161-Isophthalic acid (8496)
  -OEChem-12162301533D

 18 18  0     0  0  0  0  0  0999 V2000
   -3.5472    0.1842    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    0.1845   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -1.8752   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.8751    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.0813    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.0811   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.6163    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.4763    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4761   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1736    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.6453   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.6453    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.7039    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    2.0590    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    2.0588   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -0.3153    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.3150   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 0.63
12 0.63
13 0.15
14 0.15
15 0.15
16 0.15
17 0.5
18 0.5
2 -0.65
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000213000000001

> <PUBCHEM_MMFF94_ENERGY>
35.6114

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409166606294801081
10857977 72 18341037575845391672
14128692 85 18410015476204958364
16945 1 18410575084663338757
17990270 104 18192428782494048771
20201158 50 18408321107306496259
20281407 28 18412266133667969818
20645477 70 18048307032194162879
20711985 365 18193274083470901990
20871998 184 18129658582644919692
20871998 22 18342468027403726894
21501925 9 18268137837431112803
23463225 33 18411140212164958382
23552423 10 18262803007034275093
23559900 14 18268142060112029834
2748010 2 18338791324987196805
3312278 4 18409171025515468194
7364860 26 18126002908277890617

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.78
1.99
0.58
0
0.32
0
-1.99
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.501

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
