NMPC 1418-Piperic acid (5370536)
  -OEChem-12162310413D

 26 27  0     0  0  0  0  0  0999 V2000
    3.3858    1.8842   -0.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.0062    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.3632    0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -0.8363   -0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.7027   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.3696    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.7552   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    0.5427   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.6611    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -1.8508    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478    1.4353    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.9765   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545   -0.0429    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -0.3195   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079    0.6163    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    0.2613    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    1.4174   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -2.5031    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057   -2.8620    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    1.9201    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    1.7406   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -1.9921   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.9752    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -1.3374   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.6392    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.1805    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370536

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 0.56
12 -0.18
13 -0.15
14 -0.15
15 -0.14
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.65
4 -0.57
5 0.08
6 0.08
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
5 1 2 5 6 11 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051F2A800000001

> <PUBCHEM_MMFF94_ENERGY>
37.6825

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409731759255130728
10411042 1 17905607706021098698
10595046 47 18341891896902386807
10688039 33 17603582997898044612
10912923 1 18201718427915863995
11287383 113 18335422383116351267
11471102 20 18410293601571304286
12107183 9 17620196434373603299
12236239 1 18060418010496297583
13081056 2 18335138674382113333
13167372 99 18270121193637090369
13167823 11 18413385432759185415
13533116 47 17240756225315678554
13785724 45 17692251833214887218
14251732 16 18336829801192332955
14251764 18 18261386767913047538
14528608 73 18342738541876884901
15342168 16 18042973253742092140
15475509 35 16081913864380071184
17834072 33 18342736338722380655
19489759 90 15646765687889004605
20157964 124 18410291376989254647
20645477 70 18340769243384723902
21267235 1 18339648845652441814
212847 35 18272367577159112824
21652331 79 18409446973170267605
23402539 116 18202558484647711797
23402655 69 18343862233880607919
23532345 1 18408327678685535146
29717793 49 17560805381269139652
300161 21 18272644645704988967
335352 9 18410013248166757134
33824 294 18260546697573903738
351380 180 18334012787602837025
3545911 37 18409169921809164799
4047638 21 18334859420151414370
4214541 1 18410573977310602799
42630746 31 18412262826949639078
42788 4 18411699889838564239
4325135 7 18342736351971312231
474 4 18261395593490812768
5104073 3 18334292097568047107
522135 26 18410575063621012502
542803 24 17846499223346311489
77779 3 18411138018075122903
8272917 22 18341334401046189982
9999458 23 18040999557783038246

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
13.26
1.64
0.61
17.55
0.05
0
-4.34
0.54
-1.45
0.03
0.01
0.01
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.778

> <PUBCHEM_SHAPE_VOLUME>
169.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
