NMPC 1008-epe-cubenol (1-epi-cubenol) (519857)
  -OEChem-12162302183D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.5240    1.6105   -1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.7095   -0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2477   -0.3432   -0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5515    0.3248   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0908    1.5162    0.6077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3235    1.0767    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    2.1308    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -0.0235   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.6448    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.5647    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -1.0935   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    2.6297    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -1.9029    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -1.4166   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    0.1092    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -3.1184    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -0.6979   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    1.0776   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.8348    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    1.6056    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    0.3778    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.6270    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    2.9060    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -0.4989   -2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.6826   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.3713    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.2249    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380   -1.7581   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -0.6228    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328    2.2223    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    3.1776    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.3504   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.0982   -2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -0.7423   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -2.0025   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -2.1329   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.9721   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.5447    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    0.4532    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998   -3.6540    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -3.8148    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.8319    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  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  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
19
3
5
21
7
12
13
10
20
18
14
9
6
15
16
11
2
8
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
2 0.28
27 0.15
3 0.14
33 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_CONFORMER_ID>
0007EEB100000001

> <PUBCHEM_MMFF94_ENERGY>
36.5594

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 14929515898568569460
12423570 1 8237447558188876009
12532896 13 18195812860008993521
13024252 1 13840271355368984845
13027679 85 18268146633550534681
13140716 1 18265052629178495115
14115302 16 18187646937573596567
14614273 12 18189041006637871910
14817 1 11076073005718378465
15001771 113 18117571823066709157
15490181 7 17689715264130892492
16945 1 18409457985160089038
19049666 15 18272087154554988474
20510252 161 18412262809321097763
20600515 1 17537118752822948905
20645476 183 18047777917623217340
21061003 4 17916589881165828226
21524375 3 17623858919984607444
22344851 341 17906737999124824171
22721475 48 18339359776883297526
23419403 2 17904737205515454461
23557571 272 18263651817463795414
23558518 356 18342163479836783297
23559900 14 18337659859715205954
2748010 2 17908688871764602392
298252 57 16484426275688334341
568465 68 17987514999686360666
576247 118 18126591099949113902
598444 67 18270692952109031955
7364860 26 17401215963113277627
81228 2 18408327687238487907
8809292 202 18409724092886486434
9709674 26 18201157655447701134

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.46
2.96
1.32
4.02
0.25
0.22
1.31
0.07
-2.25
-1.09
-0.1
-0.09
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.838

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
