NMPC 1416-Pinoresinol (73399)
  -OEChem-12162310413D

 48 51  0     1  0  0  0  0  0999 V2000
   -1.0631   -2.0583    0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.0567    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720    1.4305    1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    1.8984   -0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9514   -0.1631   -0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   -0.3697    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642    0.1643   -0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6781   -0.6807   -0.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4936   -0.6886    0.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4543   -0.2680    0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1353   -2.0920   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    1.4323    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.5460    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -0.2919    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.3854    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.8241    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.3455   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -1.4299    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0983    0.5174    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.8022   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -1.2138   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -1.4520    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -0.2824   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.3358    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    2.7431    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    1.9633   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049    0.3620   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.4868   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -0.4494    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009   -0.9046    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -2.4254   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -2.8196   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    2.1269   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    1.9534    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367    1.0118    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    1.7157   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.0707   -1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -2.3064    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528   -1.8382   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299   -2.3418    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3671    0.4970   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3597    0.4966   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    2.7148   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412    3.2111    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6144    3.3418    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    2.0082   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    1.1013   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.8741   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73399

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
19
18
10
15
2
6
9
12
21
4
7
14
20
16
3
22
17
11
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.42
11 0.28
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.56
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.45
42 0.45
5 -0.53
6 -0.53
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 11 rings
5 2 7 8 10 12 rings
6 13 15 17 19 21 23 rings
6 14 16 18 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00011EB700000001

> <PUBCHEM_MMFF94_ENERGY>
98.9369

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.229

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14851606617484656980
10554248 39 18268418054193539479
10638233 991 18336267928500561357
10906281 52 18339376205101653739
11315181 36 16988561329526524331
12166972 35 18059851809743543049
12236239 1 18410293618281584130
12730499 353 16298384648399153514
12788726 201 18131082502091183376
13167372 99 18409167671410027024
13533116 47 15936674988099755992
13782708 43 13614250256401166716
13785724 45 17762053242720645746
14251764 18 18411978053042302379
14528608 73 18342455988942471620
14790565 3 18410857667757423136
14856354 85 18272370906154393487
15048467 5 18040432230740724204
15183329 4 18411416211063608815
15840311 113 17822016414657189269
1601671 61 18202561756959182049
18681886 176 17703777155057677835
19489759 90 16415479350759370531
20281389 69 18413386536249094153
21033648 29 16878488116563027773
21150785 3 18261951950959663199
21236236 1 18411978027689444177
21267235 1 18131067178217322831
21709351 56 17917418840135232261
23081809 10 18410570699549098419
23402539 116 18130782356817192091
23522609 53 18339381702560202481
23559900 14 17630875191628462689
23569914 152 13537438185180560113
2838139 119 18342736321336815617
29717793 49 18272375270083752446
3004659 81 18410291403033533938
34797466 226 15357704058733937886
397830 11 15937272125312740993
4073 2 17895197752570789658
4340502 62 16515401867906108090
5104073 3 17822849909491333754
59755656 215 16702306745256723215
59755656 520 18260543438289993915
6327066 14 18124874557163793709
6328613 192 18408042930938664825

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
18.18
2.1
1.17
0.49
0.64
0.36
6.07
2.66
0.33
0.18
-0.29
0.25
-2.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.255

> <PUBCHEM_SHAPE_VOLUME>
275.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
