NMPC 660-beta-Cedren-9-alpha-ol (7076814)
  -OEChem-12012307123D

 40 42  0     1  0  0  0  0  0999 V2000
   -2.2480    2.4260   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    0.5108    0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7603   -0.7631   -0.6644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3670   -1.6815   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.7361    0.9033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0425    0.0651    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.8148    0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2054   -1.2637   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.6543   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.0271   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.2740    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.2351   -0.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700   -2.2264   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -2.9170    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    2.2795    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.3012    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.4658   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -1.3157    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9104    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631   -0.5680    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.3821    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -1.8337   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -1.8873    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.0203   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    2.5149    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.1621   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.5595   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.7500   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -1.4412   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -2.9129   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -2.7763   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -3.5808    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -2.6524    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -3.5018    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    2.3699    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    2.7733   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    2.8238    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0733    1.0081    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -0.3952    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    2.1994   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  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 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7076814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.28
12 0.42
16 -0.3
38 0.15
39 0.15
40 0.4
5 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006BFBCE00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2213

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339081467202564495
10863032 1 17916590975971018847
10948715 1 18343306997762218753
12138202 97 18408315592905994652
12423570 1 18265901434874827664
12524768 44 18337675325032595472
13024252 1 16515963782455730434
13140716 1 18411422851194117450
13172582 1 18336554905403756913
13380536 237 18129365146426986450
13464514 151 17616251381852279780
144361 1 18057600073684336627
14614273 12 18055349395162732928
14648413 74 17904195928299564665
14817 1 13179625215569344955
15219456 202 18337955580112162380
15490181 7 18338224990536099743
15775835 57 18340497698229534950
16945 1 18131070390029693686
17844478 74 18261408736201443553
18186145 218 18131357362406469505
19868273 325 17975977892600184324
20511035 2 17686595984261002131
20525323 117 17980194506897253336
21501502 16 18199181974501249294
21524375 3 18411143510795014499
22344851 262 18051701232587587673
22344851 341 18342452664290203234
22802520 49 18341341101147510470
2334 1 18123754411409814590
23388829 49 17188409906941216036
23402539 116 17907842252132965303
23419403 2 16528968522552872344
23559900 14 18272095942938986038
238 59 18051105044225492357
241688 4 15386126056343938099
25 1 17977107855403768213
2748010 2 18335984164358860501
5255222 1 18412824681221968298
528886 8 18411703179382709963
69090 78 18341328976327901913
7364860 26 17903911163156008491
81228 2 17978504561667530235

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.93
2.75
1.16
0.63
0.65
-0.09
-1.71
-0.02
-0.33
0.37
-0.21
0.11
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.593

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
