NMPC 1257-Methyl-(E)-9- dodecenonate (5362755)
  -OEChem-12162305263D

 39 38  0     0  0  0  0  0  0999 V2000
   -6.2844    0.3108   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -1.6040    0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.1395    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.1262   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034    0.8026   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.4071    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -0.1413   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.3627   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.5768   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649    0.7949    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -0.3913    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -0.4673    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015   -0.9590    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -1.4845   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.4732   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.3908    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.6190   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.8766    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    1.6599   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    1.5488    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.3569   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.3647   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -0.1056    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.8641   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.7254    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    2.1739    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.8306   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358    1.2832    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    1.1263   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726    1.5086   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -1.2100    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349   -1.7498    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542   -0.1538    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515   -1.8554   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435   -0.6984   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -2.3098   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5153   -1.1817   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5344   -0.9990    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349    0.2034   -0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362755

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
31
40
15
25
51
26
46
43
6
27
33
39
4
19
20
8
42
28
3
36
22
32
10
38
17
37
41
30
50
48
47
34
12
14
2
24
45
21
16
13
11
35
9
29
49
7
5
18
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.66
12 -0.29
13 0.14
15 0.28
2 -0.57
30 0.15
31 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0051D44300000001

> <PUBCHEM_MMFF94_ENERGY>
5.1089

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 8070028866108872785
11524674 6 17561364006729168759
11638347 137 15123796163191547942
117890 112 10375874082534875696
125118 31 12751244713367471883
12714333 28 8214140759675832708
13073987 5 14045476504721672251
13533116 47 18060698391084334624
13668630 136 18409449176672989722
13685833 64 18412544293768574464
13885169 127 18411698747346134713
13964095 4 17676482831328500453
14123256 10 12251902594766870702
1420 363 18040435498920835449
14251764 18 18201722860185060720
14251764 46 18413387635438637000
14729087 3 12823302278142091955
15690457 1 18059850684187694103
15716309 27 18060135457556564269
17834072 8 17022623078794765192
17834076 25 17917712418224112577
20397935 70 16845298199112620726
20621476 38 18411699855621692430
20621476 8 18261109652381221077
20735858 18 16630526228449538500
20767249 213 9439403536140858904
21130983 4 9439403540504222590
21150785 3 14562533981166491938
21267235 1 18407763629236388012
21315763 28 18341612642450395289
22224240 67 13038903330709085669
2297311 6 17240480299784951501
23035841 295 18407759244575607587
23402539 116 18341889732159839581
23559900 14 18264765639959771961
246663 6 18113340808113373531
28498 318 18410854339315823069
300161 21 9223228542472592376
3004659 81 18113899368968992336
328311 84 18113341920615378923
33532 11 18410572868882544970
33684 2 18201999933521529605
42788 4 18335701667717918933
465052 167 18343023290246396750
59682541 35 13542453285505803226
59682541 52 12685369597210762114
59755656 215 17894910702826625242
6438161 24 17603858980623835866
8209 1 18259702306744689757

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
23.32
1.34
0.68
3.8
0.16
-0.02
10.4
-0.4
-1.26
-0.08
-0.56
0.08
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.156

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
