NMPC 040-(E)-4-tetradecene (4-tetradecene) (5364426)
  -OEChem-10062318583D

 42 41  0     0  0  0  0  0  0999 V2000
    1.7818   -0.1808    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    0.4624   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.7052    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.4520    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.0143    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268    0.2127   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.8815    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.7130   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    0.1868    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -0.0435   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -0.0217   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5091   -0.7178   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.2023   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177   -0.5078   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.4287    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.1284   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.3893    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.7470   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.9847   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417    1.6328    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -1.3930   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -0.7013    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.9322   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -0.3174    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    0.4833   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    1.1430    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    1.7960    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    1.1899   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -1.0022    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -1.6330   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506   -0.1445    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9684   -0.7232   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    0.8627    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    0.2316   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    0.3115   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948   -1.0743    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6033   -1.6040   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7413    0.5527   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6207    1.0909    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567   -1.3827   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8647    0.1673   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0377   -0.8405    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364426

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
8
13
17
12
4
3
16
20
6
24
22
21
15
25
9
23
2
11
18
7
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 0.14
31 0.15
35 0.15
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0051DACA00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.3258

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18113336414720506187
11315181 36 18341618131112462993
12091667 2 17894632544149936969
12714333 28 14634868647612811880
13288520 33 18272651251449170641
13533116 47 13840249386986351680
13885169 127 17703795778067554289
13964095 4 18186516593077189909
14123256 10 18113617880690576834
1420 363 17489870440538371662
14251764 18 18060422395652638618
14251764 46 18410856559639815562
14729087 3 8358265834798357847
15048467 5 11025796496281482622
15690457 1 17775562043951542150
15716309 27 16559029393873746916
17834072 8 16587744243765859076
17834076 25 11746936486030872033
18006028 8 17775283863394127961
20281389 69 9655577405045132766
20735858 18 15410896258021259012
20767249 213 11746937585679623887
21130983 4 8286198362119124382
21150785 3 17095242522910535006
21267235 1 18343867718564472305
22224240 67 13039182606694059388
23035841 295 18202281411933520391
23521765 1 18341894090834051072
246663 6 17918277558020024247
28498 318 17988644068941184581
33532 11 16773801364288955006
33684 2 18410573980856490346
42788 4 18411418406282643952
4325135 7 18408323285060572462
59682541 35 14189286084595136998
8209 1 18410573985151451141

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
25.51
0.84
0.69
3.41
0.01
0
-5.29
-3.55
-0.08
0.01
-0.01
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.669

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
