NMPC 723-Carota-4(5), 11(12)-diene (73809332)
  -OEChem-12012308513D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.4359   -1.5754   -0.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4328   -0.4333   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2074    0.1831    0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0404   -1.6810    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -1.0108    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165    0.5655   -1.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.3728   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.9015   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    1.6061   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    0.8432    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256   -0.1227    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.1488    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    2.2957    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    0.1758   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    2.2793    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.9155   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.9033    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938   -2.7138    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -1.1398    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.7100    1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.7039    2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.0210   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    1.1172   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -2.2195    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -1.4344   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602   -3.1476   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -2.8410   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.7386   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    2.1761   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.3277   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.2967    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    2.7036    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    2.4376    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8831   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    0.6721   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.8750   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    2.8896    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    1.9247    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260    2.9185    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 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>
73809332

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
12 -0.28
13 0.14
14 -0.3
15 0.14
3 0.14
31 0.15
35 0.15
36 0.15
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
7 1 2 6 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04663DB400000002

> <PUBCHEM_MMFF94_ENERGY>
43.7333

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.261

> <PUBCHEM_SHAPE_FINGERPRINT>
10948715 1 18341057336895137297
12423570 1 16892090148845262087
12491281 212 18410022056274028544
12808571 1 18411417280615973648
13024252 1 17534046743004441822
13839132 238 18271536311919000949
14386348 128 18333731291035505188
14614273 12 17751894029951037124
14617773 55 18120062173949018298
14648413 74 18052829044034620707
14787075 74 17394732125922305963
14817 1 18127960013194536879
15490181 7 18189034482830559820
15775835 57 18261679185733523600
16945 1 18269271442403867206
18981168 100 18058427950369176208
19837323 101 18272363221882783502
19868273 325 17691679404267753654
20379382 53 17907017279262275541
20510252 161 18199752608008920529
20511035 2 17245794119143566260
20653085 51 18343031016196255864
21041028 32 17403742142570039344
21501502 16 18337951182018308495
21524375 3 18335983090553336554
22802520 49 18264782128264978266
23236772 104 18116989094926137331
23388829 49 18262237845563002079
23402539 116 17985823972177697727
23419403 2 16821435411638486898
23557571 272 17835523000608613716
23559900 14 18343305843618594708
25 1 18197226849326915852
2748010 2 18261669294397188029
430814 3 18271801259735059905
5845 1 17617089656515415470
7364860 26 18052263886335958575
81228 2 18045778154937957944

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.21
2.77
1.29
1.23
0.43
0.01
-2.8
-0.48
-0.64
-0.08
0.04
0.17
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.786

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
