NMPC 1010-Epicedrol (6713078)
  -OEChem-12162302193D

 42 44  0     1  0  0  0  0  0999 V2000
   -2.3094    1.8786    0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.5172    0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7181   -0.8917   -0.5537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5748   -1.5099    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.2889    0.8170 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0371    0.4136    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012    0.6640    0.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2686    1.6131   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.7681   -0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0631   -1.5872   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.4366   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.3407   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -2.6362    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.1624   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258    2.0285    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.2891   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -0.7725   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -0.6232    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    1.3894    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -0.1938    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.4208    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.7196   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    2.5803   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.3644   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1572   -2.0389    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -0.7130   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.1239   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    2.2800   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.6551   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -3.0093    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.4884    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -2.3096    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -3.0578   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.4731   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.5069   -1.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.3175   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325    2.8001    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    2.0187    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558   -0.4042   -1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -0.1930    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    1.1409   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    1.5373    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  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  9  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 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  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 16  1  0  0  0  0
 10 11  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6713078

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
5 2 3 7 10 11 rings
8 2 3 4 5 6 8 9 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>
00666EF600000001

> <PUBCHEM_MMFF94_ENERGY>
78.2009

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192431866148860775
10863032 1 18271241724248828119
10948715 1 18410852161725381189
10967382 1 18410573993788904076
12138202 97 18261667189921274022
12423570 1 13272721126853899130
12491281 212 18341058462049955256
12524768 44 18334579031653684588
13024252 1 14129599117155472184
13140716 1 18335986389162131762
13172582 1 18260835873152357488
13380535 76 18411414055369866858
144361 1 18341606070411882747
14614273 12 18265890448606862788
14817 1 11327212594004809891
15309172 13 18334583399487848521
15490181 7 18190446191030042734
15557651 10 18117849797692533364
15775835 57 18265059032905823638
15881359 60 18118698835665623843
16945 1 18273496762441526062
18186145 218 18200314299268054469
20525323 117 18192989550709656564
21501502 16 18339917225210310118
21524375 3 18337954493432396659
21947302 44 18413667998345872016
22344851 262 18263363757801001508
22344851 341 18410845555955163738
22802520 49 18410864273628283406
2334 1 18265616661727132918
23388829 49 17690279739013838836
23402539 116 18119793944719961967
23419403 2 16052083275645738211
23559900 14 18201996664655967032
25 1 18124324808789054376
2748010 2 18262532453980173431
353137 74 18263908003367099063
5084963 1 18340763741383326785
528886 8 18267302023836575721
63268167 104 18268433425596537482
69090 78 18410849971170513525
81228 2 18190462864082718339

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.1
2.52
1.14
0.88
0.85
-0.1
-1.44
0.38
-0.18
-0.04
-0.29
0.06
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.629

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
