NMPC 1651-β-phelladrene (11142)
  -OEChem-12162313033D

 26 26  0     1  0  0  0  0  0999 V2000
    0.7496   -0.0294   -0.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0819    0.0386    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -1.2817    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -1.2355   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    1.2311   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.2547    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976    1.2406   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.0247    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.2366    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    0.0297    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -0.1045   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.1601    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -1.3771    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.1878   -0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.1276   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.2712   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368    2.1981   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -1.5060   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.1587    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -2.1008    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    1.2807   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202    1.1862    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    2.1895    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873    2.1833    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -0.8801    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.9369    0.7041 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  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11142

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.3
17 0.15
24 0.15
25 0.15
26 0.15
4 0.14
5 -0.29
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 6 7 hydrophobe
6 1 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002B8600000002

> <PUBCHEM_MMFF94_ENERGY>
15.0943

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409733958637101921
10857977 72 18408317804745495785
12032990 46 18408892814972605659
12932764 1 17846492660161639912
14325111 11 18410856551155525425
15775835 57 18342461468983254672
16945 1 18413383237365713133
193761 8 17546446674554916901
20871998 184 18058734757115902039
21040471 1 18412827962513568557
23235685 24 18413105082588710741
23402655 69 18196353842381589741
23463225 33 18409449154702034230
23552423 10 18333729126424501646
2748010 2 17620189836871540398
29004967 10 15936403451065463692
369184 2 18410851066439928013
5084963 1 18271240517505384258
7364860 26 18343301470814346972

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.86
1.55
0.68
0.06
0.03
0
-0.04
0.59
-0.45
-0.06
0.03
0.02
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.823

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
