NMPC 1137-Hydroxycinnamates (54693535)
  -OEChem-12162301423D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.1664    2.2150   -0.2311 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.7721   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763    0.6845    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.0239    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    0.9982   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115   -1.3355    0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    0.2035    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    0.7087   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.6250    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6030   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.3787   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -0.0716   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -2.1497    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.9105    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    1.4860   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -2.6460    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.8288   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.0786   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.6030   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  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  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54693535

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.83
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 0.5
2 -0.65
3 -0.57
4 0.03
5 -0.17
6 -0.15
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03428E9F00000002

> <PUBCHEM_MMFF94_ENERGY>
39.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342452638783961544
11132069 177 18410570699612440969
12032990 46 18337677524288141579
12716758 59 18338517439180580098
12932764 1 18335143055480701490
13024252 1 17095245821946558835
13296908 3 18202003239702244782
14144814 61 18261388927733114194
14325111 11 18411135818634980082
14911166 2 18335126623400128703
15219456 202 18130785676774190464
16945 1 18335135380347724105
18175812 5 18131071549644418556
18186145 218 18342739572589999040
200 152 16917063339214048886
20201158 50 18202003217926857990
20279233 1 18202001040747645458
20281407 28 18342744052088083330
20645477 70 17346319254767542166
20871998 184 18343304799008229031
21061003 4 17418098732023530304
22213442 358 18267582605554904351
23402539 116 18411125940268247879
23559900 14 18412258411965566034
2748010 2 18192422198551887457
3248919 1 16950287295382726234
57812782 119 18272367564379562822
6333449 129 18411697677703572973
77492 1 17167856461315997250

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
6.39
1.55
0.74
5.36
0.34
0
-0.85
-0.56
-1.11
-0.03
0.33
-0.03
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.38

> <PUBCHEM_SHAPE_VOLUME>
129.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
