NMPC 120-1-Phenyl-1-butene (E-isomer) (5370622)
  -OEChem-10102316153D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.4024   -0.1883    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572    0.2567    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.3842    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.5080    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.1008    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.2894    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -0.3793   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    1.2889   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -1.1012   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.1879   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879   -0.3964    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    1.2056    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -1.3426    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    1.4627   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    1.9881    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -2.3018    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2623   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -1.3502   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -0.5385   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    2.2926   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -1.9583   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1917    0.3344   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5370622

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.14
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.29
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
6 1 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0051F2FE00000002

> <PUBCHEM_MMFF94_ENERGY>
20.2813

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13262394457800617828
12032990 46 18339646753750148147
12897270 3 18411133649528744130
12932764 1 17821718438542623368
13024252 1 17313103064411237091
14144814 61 18261105262402099954
14325111 11 18410290307188892072
14993402 34 17821726147802983727
15775835 57 18041278764204600568
1986462 14 18411703175235442222
20201158 50 18060422400079533222
20279233 1 17989204854732326342
20645477 70 17203331074937338190
20871998 184 18271527619079683007
23402539 116 18272641334000490845
23552423 10 18042963362110454073
23559900 14 18343298150973529832
2748010 2 17976810205954305897
369184 2 13695582252456914993
528716 315 18260552242112542243
57812782 119 18131066039470441884
6333449 129 18413103965965694613
93112 12 18411140251320772036

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
6.46
1.26
0.74
5.72
0
-0.04
-0.19
-1.18
-0.88
-0.02
0.32
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.002

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
