NMPC 312-3,4-Methylenedioxybenzoic acid (7196)
  -OEChem-10152314313D

 18 19  0     0  0  0  0  0  0999 V2000
    2.0888   -1.5137    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.7740    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -1.5157   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.6663    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.6271   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    0.6792   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.9474   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.1057   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -0.6188    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.7373   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    1.4404   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.1802    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -1.9913   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.8198   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8259   -0.8196    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    2.7649   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    2.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -1.6980   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7196

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.15
16 0.15
17 0.15
18 0.5
2 -0.36
3 -0.65
4 -0.57
5 0.08
6 0.08
7 -0.15
8 0.09
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
5 1 2 5 6 9 rings
6 5 6 7 8 10 11 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>
00001C1C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.735

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335979783454944625
10219947 1 18272934912010256159
10857977 72 18339913887598695696
11471102 20 18410006628799136549
11769659 78 18410849975502676899
12032990 46 18411144631813146790
12897270 3 18410011018086764974
12932764 1 17312812771597629287
14128692 85 18411703209415812933
14325111 11 18410574015305983937
16945 1 18410856564019321796
17844478 74 17894919516273414293
193761 8 17402050501081181792
20201158 50 18408602548007838571
20645477 70 18412258407380955399
20871998 22 18199193888693426134
21501925 9 18339068401859250723
23402655 69 18268696252643186829
23463225 33 18409448055375100742
23552423 10 18260832613271965469
2748010 2 18410854373501449060
3312278 4 18411141341904868097
528886 8 18411976962036005235
53812653 166 18271519896628082704
63268167 104 18412268345560400617
8809292 202 18260272949090273915

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.9
1.62
0.58
1.18
0.17
0
-0.98
0
-0.05
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.234

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
