NMPC 1249-methyl ester-Hepta-2,4-dienoic acid (12754482)
  -OEChem-12162305093D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.0539    0.4796    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770   -1.3500   -0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -0.5209   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.8694   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.4107    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.2591    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    0.3764   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.7765    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.1811   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -0.2983    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.9816   -1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -0.4503   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    1.5870    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.5447    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -2.4002    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -0.9894    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.2849    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.6553   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    1.7944    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -0.6580   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    0.3442    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.1363    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12754482

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.14
4 -0.29
6 -0.15
7 -0.15
8 -0.14
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00C29E3200000002

> <PUBCHEM_MMFF94_ENERGY>
13.2882

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18131354111116233184
11062470 55 11959734863038655337
11987891 38 18335704966004882571
12932764 1 18335697269154378332
13690532 89 18412261748970558199
14144814 61 18272093785609849728
14251717 144 18409727326870551914
14252887 29 18131357380240414382
14325111 11 18412265068505693181
177051 138 18202284688808795046
190213 19 17675926516703938285
20201158 50 18341898467743673774
20645477 70 18409730655696787022
20711985 365 18337671906175753156
20871998 22 18199189482468255182
21293036 1 14851610985603462364
22485316 2 18409727386967906405
23380061 50 13326846751410462246
23402539 116 17632572735135951645
23552423 10 18264489675030112172
42 15 18410295804688969705
522135 26 18186522102760588244

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.51
1.33
0.7
3.05
0.18
0.01
2.09
0.3
-0.89
0.08
-0.25
0.08
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.904

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
