NMPC 742-Chavicol (68148)
  -OEChem-12012309123D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.5165    0.2830    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.2122   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -0.3903   -0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -1.3177   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0623    1.0599   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -1.1511    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    1.2267   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.1210    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433   -0.2789    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832    0.6596    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -1.3747   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.3341   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -2.3141   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.9297   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -2.0204    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    2.2202   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -1.0228    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    0.6780    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    1.4209   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.5852    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68148

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.45
3 0.28
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.08
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 10 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010A3400000001

> <PUBCHEM_MMFF94_ENERGY>
19.0893

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408605876538732816
11031198 65 16558753416703094932
11062470 55 18202846552040557873
11769659 78 14924521852151391977
12251169 10 18335134315338441384
13024252 1 14923937938341246655
14325111 11 18411699842288007884
15310529 11 15338841910994365927
16945 1 18334305253226642039
17846911 113 18341608204926122497
20528008 55 18341324561112175056
20645464 45 18202283597939953358
20871998 184 18199753703009718983
21040471 1 18191879932818092023
23402539 116 18341601629916560095
23402655 69 18120920730471801605
23552423 10 17608384754159747701
2748010 2 17974297516926381247
369184 2 18408878525547593198
6333449 129 18272926158840676135

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.22
1.27
0.79
2.44
0.04
0.03
-0.82
-1.55
-0.35
0.04
0.25
-0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.853

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
