NMPC 1211-Longiverbenone (530428)
  -OEChem-12162304573D

 38 40  0     1  0  0  0  0  0999 V2000
    2.3821   -1.4665   -1.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.1467   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4800   -0.7551    0.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3521    0.4094    0.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3158   -0.3161   -1.0519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0208   -0.8165    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.1041   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.3435   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.0340    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    1.7343   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417    1.9580   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.8924   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.6701    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -2.1339   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.8706    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.2593    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -1.7376    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    0.9172    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.4585   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    2.1877   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    3.1147   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    0.2943   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.2161   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    1.8445    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477    2.4628   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    1.4460   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.4129   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    2.7822   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -1.0228    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -3.0075    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244   -2.2385   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -2.1759   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189   -0.9653    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.7281    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.0233    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -0.2210    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    1.3387    2.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -0.1038    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 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 13  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
530428

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.5
13 -0.14
16 0.14
29 0.15
4 0.12
5 0.05
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000817FC00000001

> <PUBCHEM_MMFF94_ENERGY>
61.1865

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.512

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17968958447264979259
11680611 10 17967246486022366817
12202030 40 18059579061496695246
12326174 3 17826799440440283893
12423570 1 18270963552233817214
12524768 44 18265061399754485629
12716301 132 18118966888732455745
13024252 1 15652180782128352254
13538477 17 17313391067332146713
13898156 1 17313667023286359992
14761567 1 16951132918413613483
14817 1 14719612759184083732
15852999 172 17844501423261023343
16945 1 18188767232711738893
19765921 60 16662083298936113964
20082192 1 18340493382029995627
20645476 183 16661780851559996493
21501502 16 18335986453602738117
21524375 3 14619370052304460954
22112679 90 17604428483985115724
22802520 49 18122924030885688174
232386 152 17821998779579188450
2334 1 18188495812364328965
23419403 2 17774436067109535342
23493267 7 17317068865113010677
23557571 272 18271234023731246947
23559900 14 17980199683093221670
2748010 2 18334299807356024757
3286 77 17346606240240040415
5084963 1 18202006559538001727
5845 1 18340486763659543709
68419 9 17241332348049638928
8030462 33 17240482558816344931
81228 2 18335132038921540809

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.05
2.04
1.8
0.73
0.97
-0.41
-1.22
-0.42
0.87
0.33
-1.41
-0.75
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.055

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
