NMPC 1337-O-Coumaric acid (637540)
  -OEChem-12162306493D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.2361    2.3001   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926   -1.0232   -0.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.0088    0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524   -0.0105    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    0.9907   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -1.3420    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9539    0.6606   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.3084    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -1.6722    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -0.6709   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.4976   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.0522   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.1479    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053    1.4297   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.2847    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -2.7083    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -0.9280   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -1.4711   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    2.8431   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389   -0.7765   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.14
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.65
20 0.5
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 7 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0009BA6400000001

> <PUBCHEM_MMFF94_ENERGY>
30.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385432437191592
11132069 177 18410288129329386089
12032990 46 18336833095063042323
12932764 1 17749102258353935456
13024252 1 17312824879427019363
13296908 3 18341896311669954594
14144814 61 18334573516899839450
14325111 11 18411418406034581154
14911166 2 18335689569058576223
200 152 17275098414436626895
20201158 50 18201721734365519990
20281407 28 18342742961182188434
20510252 161 18341894069591648417
20528008 55 18342170094059356411
20871998 184 18271811258725049247
22213442 358 18195243540856338543
23402539 116 18343293765532313527
23559900 14 18412539891210857266
2748010 2 18193265519664835849
6333449 129 18411698772909690477
93112 12 18410295787725436854

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.42
1.67
0.64
5.42
0.39
0
-0.88
-0.35
-0.89
-0.03
0.06
-0.02
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.408

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
