NMPC 1157-Isolongifolen-9-one (92278848)
  -OEChem-12162301523D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.6561   -2.4145    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.7892    0.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2010    0.8037   -0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8883   -0.7249   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928    1.4418   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.6776   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.9962   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    1.2766    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.3497    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -0.0314    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.5611    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -1.2795   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -1.7161    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    2.4131    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.7972   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -1.4625    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    1.0805   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    2.5364   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.1543   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    0.5939    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    2.2732    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    2.3958    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.8039    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.0147    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    0.1870    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -1.3606    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -2.6344    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.3642    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.1494   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688   -0.7929   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -2.3511   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -2.7433    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613    2.5676   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    2.5883    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    3.1813   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.1644   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.8369   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.5856   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92278848

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
13 -0.14
16 0.49
2 0.14
32 0.15
4 0.14
6 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
3 4 11 12 hydrophobe
3 7 14 15 hydrophobe
6 2 6 7 10 13 16 rings
7 2 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0580104000000001

> <PUBCHEM_MMFF94_ENERGY>
61.5188

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18334008368123531472
11067466 332 18050011291810937722
11680611 10 17749653160597076736
12326174 3 16701473380263081772
12423570 1 18042125521339072920
13140716 1 18410860983904894155
13172582 1 18046627802479724144
13380535 239 18262528111789206708
13898156 1 16660913422410597761
14115302 16 18118413843026178150
144361 1 18119555329311276454
14761567 1 18193558869767470038
14817 1 17177654278319774297
15207287 21 17910081678335573598
15557651 10 17413030146839535368
15852999 172 17974528547280234549
15881359 60 17619032446369822591
161256 15 18269847577922705006
16945 1 18193280693383379004
20082192 1 18040705987397895085
20511035 2 18342446028644390900
21501502 16 18409730676918103994
22344851 341 18409455803728289538
22721475 48 18339088188789433475
22802520 49 18343306963349758797
2334 1 18266464393803415699
23419403 2 16901240143336525416
23559900 14 18124599670545433758
25 1 17834113044218061669
2748010 2 18411135861436992535
5084963 1 17676490488685366293
528886 8 17900827054372826796
5337951 7 18201157637666308616
5845 1 18117005583653759145
74978 22 18262799562375564660
81228 2 18187644747651958865

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.79
2.42
1.36
0.07
0.45
0.34
0.71
0.06
-0.89
-0.4
0.29
-0.19
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.851

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
