NMPC 1664-γ-Costol (91730038)
  -OEChem-12162313073D

 40 41  0     1  0  0  0  0  0999 V2000
   -4.0293   -0.3053    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    1.0591   -0.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9712   -0.4124   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    1.7342    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.1992    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.0318    0.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4404   -0.6146   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    1.5224    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.2604    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462   -1.4246   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    1.8014   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.1848    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.1593   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -2.8899   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -0.9555    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    0.3378   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    2.8114    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    1.3379    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.9743    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    2.2338    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.4569    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.1881   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -1.6701   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    1.9568    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    2.0858   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.3952    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    0.4942   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3238   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    1.8342   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.8401   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.5115    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -1.8101   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -3.2512   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -3.1224   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -3.4703    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -1.0620   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -1.9576    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2253    0.1865   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    0.9055   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6377   -0.8594    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  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
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91730038

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
12
3
4
9
7
5
2
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
12 0.14
13 -0.28
14 0.14
15 0.42
16 -0.3
2 0.14
3 -0.28
38 0.15
39 0.15
40 0.4
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
6 2 3 4 6 7 8 rings
6 2 3 5 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0577B07600000001

> <PUBCHEM_MMFF94_ENERGY>
29.4782

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.392

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410284826821165388
10618630 7 18411700958884656777
10922523 26 18187917366126627997
10967382 1 18341606040616078518
10980938 120 18342450461135172694
11086676 242 18130795516301620697
11132069 177 18200012032771252378
11471102 20 18340758299633395693
11471102 22 18411425002877663691
11543360 7 16298396755263276406
13140716 1 18197773508553799242
13296908 3 18187642488172048415
13705890 14 17822008705290878720
14251717 144 18342442755842596022
14350558 41 18334860527846768837
14787075 74 17702646908781153328
15219456 202 18260542329707701453
15375462 189 18059855069111588683
15501101 241 18411975845708557028
15653759 3 17822006510726088285
15775835 57 17917429881920897032
16945 1 18343291566150380912
17844478 74 18260265248382476749
18186145 218 18272088352697740404
19049666 15 18115862997672325631
200 152 18130208398862669413
20201158 50 18335977601706698395
20559304 39 18341337738114063180
20645477 70 18340754954207625127
21501502 16 18125715691277785408
22112679 90 17203320139581512317
22445834 79 18201157654782737947
2334 1 17909257323755863222
23388829 49 18272924994973013260
23402539 116 16056879139281499992
23419403 2 16536157193920861112
23526113 38 17969766502475540695
23557571 272 17313376834232670861
23559900 14 17968929778616994810
2748010 2 18053939554941636766
3286 77 15213841844310859776
53655031 270 18201999923945248936
633830 44 17917158311165560564
7364860 26 18130788919564507630
77492 1 17418368121204953831
81228 2 17474382478925538122

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.42
2.18
1.19
3.82
0.78
-0.12
1.31
1.14
-1.51
-0.07
0.87
-0.29
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.172

> <PUBCHEM_SHAPE_VOLUME>
186.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
