NMPC 455-5-Tetradecene, (E)- (5353013)
  -OEChem-11112300503D

 42 41  0     0  0  0  0  0  0999 V2000
   -1.8526   -1.3929    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -1.3394   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.0942   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.6513    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -0.0990    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148   -2.6497   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523    1.1419   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -1.5548    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    0.4556    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.8594   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3101    1.1094    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065   -0.6329   -0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    2.2114    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    3.6367   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.5656    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.2364   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -0.5019    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.1421   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    0.7502    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    0.0802   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -2.8451    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -3.4833   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320   -0.9806   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1536   -0.2255    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -2.5784   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -3.6119   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774    2.0333    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045    1.2478   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045   -1.5339    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3929    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    0.3004    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5859    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.9494   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.6628   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8267    0.2488   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937    1.0441    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242    2.0183   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    2.0979    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.5300   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    3.7751   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726    3.8674    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    4.3562    0.3427 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 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 34  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>
5353013

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
2
8
14
16
26
7
27
22
10
3
18
5
13
6
19
29
4
20
28
23
24
12
25
9
11
21
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 -0.29
29 0.15
34 0.15
6 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 14 hydrophobe
4 9 10 12 13 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>
0051AE3500000001

> <PUBCHEM_MMFF94_ENERGY>
-4.7141

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18335984280539515098
12769317 202 18338505361901329173
14251732 16 18409733968029253739
14251764 38 18194118740556095487
14251764 75 18194414509116350273
14429380 56 18337378376243662469
14916288 52 11637723667129408724
16760501 71 18410582786473215017
17810953 82 18410857676447844272
17834072 32 18338797926230351499
17834072 33 18343014481200232031
20304884 271 18122907805158737034
20621476 13 18411138081919766993
21041028 32 17975682893294165654
22224240 67 11026386986230617806
23227448 37 18340767134850992447
23558518 356 17899697052899063995
3014063 31 18338797793102767869
474 4 18412263930518785971
5939293 188 18411133667262553140

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
11.36
3.83
0.67
18.43
1.57
0
6.78
-0.45
-3.87
0.16
-0.05
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.175

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
