NMPC 1537-Thymoquinol dimethyl ether (6427071)
  -OEChem-12162311263D

 32 32  0     0  0  0  0  0  0999 V2000
    2.1952   -1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    0.7159    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.3773   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.4633    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -0.9211    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    1.0078    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    2.2603    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176    2.2591   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -1.2165    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.1679    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.7610    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.1307   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -2.8930    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    0.7910    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    2.9640    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431    2.8460    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.6458    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    2.9626   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    2.8449   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    1.6437   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.8431    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -3.1856    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -1.9551    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -1.9654   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -3.1533   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -3.3230    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -3.3231   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    2.5702    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    2.5698   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.08
11 -0.15
12 0.14
13 0.28
14 0.28
16 0.15
2 -0.36
23 0.15
3 0.14
4 -0.14
5 0.08
6 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006211BF00000004

> <PUBCHEM_MMFF94_ENERGY>
55.1842

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194401095689871687
11680986 33 18411415081508536522
12423570 1 9255910966898514704
13140716 1 18410855443286091571
13380535 21 18338529615639710953
13380535 220 18336267838295302343
13538477 17 17178827646363323652
14614273 12 18118951719092576133
14648413 74 18409450258556329611
15042514 8 17400637620397987818
15490181 7 18056756757071661654
15490181 8 18115874177282189106
15852999 172 17830971975556955821
16945 1 18338517417721665127
193761 8 18410855468908266791
19973954 147 18410011048336314695
20510252 161 17910680087344123793
20511035 2 18343294847194256343
20588541 1 17979918202850566775
20671657 1 18337400348204572069
21029758 11 17982157929610987432
21029758 27 17901967248051941910
21501502 16 18411139155919670495
2334 1 18338517551029149135
23402539 116 17408231921003097148
23419403 2 15893249767264444347
23552423 10 18335986444960049359
23557571 272 16539912503304245812
23558518 356 18334009514885392867
2748010 2 18409449215084940015
305870 269 18339915030445313144
3060560 45 17906155262578713637
3071541 158 18191309264808569708
43471831 8 18192706971916028890
53812653 8 17830177166089150548
57177213 63 18191031307330745238
589210 1 18410575097759185267
7364860 26 18342737420843123098

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.24
3.43
0.84
1.5
1.14
0
-1.19
0
-0.91
0
-0.55
-0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.35

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
