NMPC 219-2-Benzenedicarboxylic acid (1017)
  -OEChem-10132317083D

 18 18  0     0  0  0  0  0  0999 V2000
    1.7290    1.4489    1.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -2.7686    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428    1.6028   -0.9548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -1.3534   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    0.7330   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -0.6449   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.6044    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -1.1517   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.0975   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -0.2805   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.2931    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -1.5806   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    2.6802    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.2192   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    1.7758   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.6746   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.8264    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -3.3924    0.4947 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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1017

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
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>
000003F900000001

> <PUBCHEM_MMFF94_ENERGY>
40.8362

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16481621799524912093
12524768 44 17623289368872122231
14128692 85 18199190589852217399
161256 15 18411137996304776965
16945 1 18191312567712065335
18185500 45 17904770972595899055
193761 8 18410573946934588903
20511035 2 18269829814254499501
20871998 184 17334216126900031244
21040471 1 18194681694503946380
2334 1 18338517564003760831
23419403 2 15535774317901590591
23552423 10 18336266756322044919
241688 4 17616249178628495833
2748010 2 18337675312305994727
5084963 1 17985842650721162893
66348 1 18050847719527756223
7364860 26 18201433632185420375

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.06
2.46
0.8
1.16
0.83
0.08
-0.49
-0.18
-1.05
0.2
-0.32
-0.2
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.026

> <PUBCHEM_SHAPE_VOLUME>
123.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
