NMPC 1092-Guaiol (227829)
  -OEChem-12162303123D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.7740    0.2050    0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.0089    0.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0678   -0.5557    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.6136    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.8005   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.7246    0.1967 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1825    2.0104    0.0380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3811    1.5118    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873    2.2535    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    0.4023    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.0773    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054   -0.5430    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -2.3658   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.4331   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -2.0113    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001   -0.3603   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   -0.1086    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -0.6227   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.8712   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -2.4824    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    2.6773    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    2.0008    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.6951   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    3.3296    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    2.0282    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    0.6246   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    1.0190    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.5313    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -1.1856    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -1.6392   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051   -3.1691   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -2.8010   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8435    3.4556   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.4100   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    1.7748   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -2.3153    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -2.6912   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277   -2.1799    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    0.6901   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -0.7405   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -0.9047   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    0.0714    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  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>
227829

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
4
7
1
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 0.28
3 -0.28
4 -0.28
42 0.4
5 0.14
6 0.14
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 12 15 16 hydrophobe
5 3 4 6 10 11 rings
7 2 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
000379F500000002

> <PUBCHEM_MMFF94_ENERGY>
41.555

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18339644442894011218
10967382 1 18411981394447717778
10980938 120 18267590289109050129
11322862 65 17333661470343822996
116883 192 18268145349186748621
12382932 28 18342455949982057963
12553582 1 18412267228768533659
12696612 119 18409732880315487022
13140716 1 18123466348005818464
14181834 199 18187643673540941540
15490181 7 17258499375218289400
15501101 241 18272923904436305600
16945 1 18412541037334297880
17357779 13 18267286660722721196
17990270 104 18409169943199676851
19591789 44 17400650809910075304
20201158 50 18335976536612779419
20511035 2 17903070380664105280
20559304 39 18341899648632592969
20645477 70 18265047114957431951
20871998 22 18341053991289686914
21501502 16 18191873529449173467
21524375 3 17540822024018110900
22721475 48 18408603669036318995
22802520 49 17768533789775790150
23184049 29 17904755588424237994
2334 1 17691120861034927184
23388829 49 18343014514784477700
23402539 116 18337657634315777306
23419403 2 17548358922691732144
23463225 33 18410575123412905665
23557571 272 18198064673361799486
23559900 14 16830935021006328734
2748010 2 18196084452471600012
5902787 121 18259981604231276915
7364860 26 18341054128638917624
81228 2 18049442543646444136
8809292 202 17836932200611044766

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.52
2.71
1.11
2.53
0.58
0.35
-2.49
-0.53
-1.11
0.48
0.02
0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.004

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
