nmpc 711-Caffeic acid (689043)
  -OEChem-12012308483D

 21 21  0     0  0  0  0  0  0999 V2000
    3.3190   -1.7785    0.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    0.8849    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.9658    0.3589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -1.1869   -0.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.1250   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.1270    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    1.2122   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.7918    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.5453   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.5473   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.4746   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077    0.3952    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.0669    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.1734    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    2.0284   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    2.5925   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -1.5038   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    1.4238    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.3667    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.8522   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    0.7109    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689043

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000A839300000001

> <PUBCHEM_MMFF94_ENERGY>
32.6032

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18412265021176552998
10980938 120 18410011044025373774
11062470 55 18272089404869723785
11471102 20 18408881823882016612
12032990 46 18337392638943783110
12346645 6 18342740710956779662
12932764 1 17346587599786472741
13380535 76 18335702796809125162
14144814 61 18413108359780516017
14251717 144 18408600379001959303
14325111 11 18411419527205616253
14576447 43 18199175373047286799
15219456 202 18187636964628010213
15442244 35 18267587905397049569
15501101 241 18260266343403952092
15536298 74 18342739607007733550
18186145 218 17967811626635825739
200 152 18272642477099887159
20279233 1 17095241436537016995
20645477 70 18410571747737792927
20871998 22 18126004858715295510
21501925 9 18337099090987966450
22485316 2 18409164407287330639
23402539 116 17274819164432577013
23402655 69 18412259528330223461
2748010 2 18192697961406879940
449060 62 18411420635455053572
4990 188 18060151950489470156
5104073 3 18411419505725655379
581208 293 18334855047668835764
77779 3 18410857663947525075

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.78
1.51
0.61
5.93
0.1
-0.01
0.08
0.47
-0.89
0
0.04
-0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.004

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
