NMPC 1030-Ethyl cinnamate (637758)
  -OEChem-12162302253D

 25 25  0     0  0  0  0  0  0999 V2000
    3.0645    0.4606    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.7233   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.2585   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    1.0902   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -1.1612    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.7250   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    0.0649    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.5362   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112   -0.7153    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    0.6334    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.0552    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117    1.2847    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -0.5419   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    1.8254   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.2160    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -1.7945   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.6699    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.3831   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    2.5854   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -1.4180    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.1223    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.9804    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3716    1.0178    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    2.0362   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    1.7542    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637758

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
3
10
2
9
7
6
13
12
8
4
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0009BB3E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6514

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260824874268711309
10608611 8 18338796710976328301
11132069 177 18041283188353108181
12932764 1 17418080014630101871
13081056 2 18413672418073110372
13214271 11 18410572907531411031
13690532 89 8502378832303424336
13897977 58 18408606980429957821
14123238 8 18335701654410725064
14325111 11 18410012092066095703
15219456 202 18341898441773384039
15501527 16 18413110562782546192
18522853 276 18408042918032625005
20279233 1 18410017623767876971
20432913 95 14490186098926584512
20510252 161 18340771434197489329
20645477 56 18408041784577879797
20645477 70 17846222090371125806
21119208 17 12103846756542149411
23402539 116 18187357770257853959
23402655 69 18131630058464661492
23559900 14 18197495117590784894
26918003 58 11891329854980718188
2916195 48 18058721546329197624
3545911 37 18409732841745196924
42788 4 18411138052318608880
449060 50 18410857655030582012
5104073 3 18335424508787507915
77779 3 18410857629266182742

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.51
1.46
0.63
9.11
0.06
0.01
3.09
0.93
-0.22
-0.05
-0.05
0.01
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.777

> <PUBCHEM_SHAPE_VOLUME>
148.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
