NMPC 1628-α-fenchyl acetate (6427102)
  -OEChem-12162312513D

 34 35  0     1  0  0  0  0  0999 V2000
   -1.1539    0.9492    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.6115   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.9871   -0.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7157   -1.1312    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1795   -1.1740   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.2975   -0.5375 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2356   -0.1154   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    1.0786    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.3680    1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    2.3134   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -2.1392   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.6559    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    0.3889   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.1806    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -2.1088    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.3265   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937    0.1343   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -0.4091   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    1.4453    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.7367    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -0.4290    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.7398    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    2.7260   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    2.2008   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    3.0470   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195   -3.1555   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.1944   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -1.8578   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -2.5053    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -0.8903    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -2.0360    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    2.2028    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.1778    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3997    0.7229    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  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
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  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 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 5 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
006211DE00000002

> <PUBCHEM_MMFF94_ENERGY>
62.6217

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 17532925210952726258
12423570 1 10946771383253044340
12491281 212 18201430436724490611
12696612 119 18334861563239874741
13172582 1 18334006168704747569
13380536 305 18334872605395084092
13571099 52 16916766505550287154
13839132 238 17703215334390348936
15490181 8 18410580616892445975
15775835 57 18202002122868388225
16945 1 18186517700424339146
19837323 101 17541962213354883516
20511035 2 18412546547824902434
21040471 1 18270960262215028518
21524375 3 17900829558539545532
230 275 18413668006819840137
23419403 2 16906629846146073698
241688 4 17617671955238437610
2748010 2 18192162713354032287
353137 74 17107342905988053316
430814 3 17970362622245221788
5084963 1 18409160000445124135
528886 8 18338811030375999348
53812653 217 17836379515486815646

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.74
2.1
1.32
3.31
0
-0.18
1.25
-0.6
-0.28
0.48
-0.45
-0.14
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.154

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
