NMPC 1449-resveratrol (445154)
  -OEChem-12162310503D

 29 30  0     0  0  0  0  0  0999 V2000
   -4.8060   -2.1619   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.4953    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2037   -0.3631    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.2540    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.2574   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.4793    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    0.4755   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    1.0281    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.3290   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -1.1159   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2414    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160   -0.8654    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.1719   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698    0.1693   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.0739    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    0.9632   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -0.1596    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -1.5130    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    1.4977   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.8840    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -2.3318   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.5927    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    2.0524   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    0.3285   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829   -1.9498    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.6788   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -2.9751   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    2.4585    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814   -1.1862    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445154

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
29 0.45
3 -0.53
4 0.03
5 0.03
6 -0.18
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 donor
6 4 8 9 10 11 14 rings
6 5 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0006CAE200000002

> <PUBCHEM_MMFF94_ENERGY>
49.607

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18113896031716294869
10595046 47 18336547204748856716
10616163 171 18411139168604729455
10912923 1 18187081750179493368
11315181 36 18408040727672988104
12107183 9 17759799252039973274
12236239 1 18409449181189184810
12670546 56 18335415789967024916
13167823 11 18409165519488960790
13288520 33 18341894117163180047
13583140 156 17418363684266412222
13675066 3 17917988373888227614
13760787 5 17095249124728923956
14251718 22 18342739650105047618
14508225 48 18268695264937878261
14528608 73 18261398892510980172
15042514 8 18197498635496392455
15196674 1 18410012152227455220
15788980 27 18335424569011851848
17834072 33 18335421296283708566
17844677 252 18342745143141762304
18186145 218 16805040731158450208
18681886 176 18341610452132742322
19489759 90 18273493468396678499
200 152 18409728490811561187
20279233 1 16343705430420501028
20281475 54 18334286548670597554
20300324 65 18411419544506804761
20612939 158 17531251699174972428
20645477 56 18343023242838589761
20645477 70 18113333094642728002
21033648 29 16199857384941753498
21065198 48 18335136479680159738
21267235 1 18336553788659707179
21426921 1 18413670210707749065
21709351 56 18333446543356635732
22646028 1 18408039628150693958
2297311 6 18060430126488230821
2306618 200 18060146427472796449
23402539 116 18411415107288824917
23402655 69 18334859407387734340
23557571 272 18131357401076973429
23559900 14 18341321301327255049
29717793 49 18412825789666403054
300161 21 18334006181684594920
34797466 226 17559968769623523516
3545911 37 18342178830044039441
4214541 1 18410292501738007581
474 4 17387136575323497100
4990 188 18272660034662488046
5104073 3 18407759244275226768
542803 24 18342177765198079148
559249 180 18410570643915243458
573450 72 18410005520634134347
6327066 14 18045495310569268317
67856867 119 18336545040212544260
7495541 125 17774720977917645392
77779 3 18409731759423929284
9709674 26 18409738356367816490
9971528 1 17822009839695352596

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
12.88
1.74
0.72
5.99
0.25
0
-0.98
-0.25
-2.21
0.01
0.19
0.01
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.006

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
