NMPC 1189-Lariciresinol (332427)
  -OEChem-12162302033D

 50 52  0     1  0  0  0  0  0999 V2000
    0.5534    1.4307    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -3.1017   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -0.6220    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037    1.7911    0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842    1.3023   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -0.2703   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -0.8034   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7598   -0.3596   -0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3355    0.2245    0.4317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5958    1.1537   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -0.8487    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -2.2476   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    0.5092    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.6916    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.1933    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    1.4759   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    0.4879    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -1.7275   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318    0.0700    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.7394   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    1.0362   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    0.6339    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387   -1.5816   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -0.4009   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -1.8381    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414    2.8316   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -0.6593   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.6694   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.0879    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    1.5331   -1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.7192   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -0.3320    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340   -1.9117    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -2.4839    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272   -2.4733   -0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.9469    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    2.0292   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -2.9147   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    1.2905    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -2.6505   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    2.4930   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816   -2.3953   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    1.9974   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474   -1.0838   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.5529    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3206   -2.2679    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845   -1.6481   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    2.5001   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7268    3.1503   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    3.6833    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6 24  1  0  0  0  0
  6 44  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
332427

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
79
3
47
17
66
25
44
84
98
38
119
37
32
109
61
103
112
13
111
39
2
118
23
30
88
83
10
63
40
71
65
28
48
114
9
60
85
122
56
76
58
95
41
6
27
91
11
21
72
1
52
99
107
59
8
35
53
89
24
96
68
64
73
102
14
92
55
29
86
19
31
93
34
116
104
90
115
22
36
15
117
110
18
121
113
7
81
42
12
77
80
33
45
87
69
108
43
105
4
94
49
70
74
78
120
101
26
67
54
82
46
57
62
106
20
97
50
75
100
51
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
11 0.14
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 -0.68
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.08
25 0.28
26 0.28
3 -0.36
36 0.15
37 0.15
38 0.4
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.45
44 0.45
5 -0.53
6 -0.53
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0005128B00000005

> <PUBCHEM_MMFF94_ENERGY>
96.2508

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18188507820908044833
11089746 13 17489296478204751905
11315181 36 18334577984167006553
11719270 70 18272931600791554822
12107183 9 17902504883668529393
12236239 1 18335420179618721896
12422481 6 18187645769258200148
13167372 99 18334858299001712104
13533116 47 18261107474953894178
13631057 29 18059292188790864663
13785724 45 17976537213924107914
14251764 18 18335421287783535689
14341114 176 17458346342737715660
14466204 15 18342740710798920449
14790565 3 18338520858022364828
15183329 4 18410014350944658217
1577012 14 18409169921956987784
1601671 61 18411983563416894573
17980427 23 18040722480472979181
18681886 176 18271522121336629113
19489759 90 18131351929953055899
20281389 69 18409729573344104809
20511986 3 18411125935825600497
21130935 74 18409726266509522066
21236236 1 18408884032096983245
21267235 1 18260546689843500322
21421861 104 17896313606443398091
21709351 56 18202278143584974493
23081809 10 18334576871237590460
23402539 116 18413105078330692813
23522609 53 18115612394726243756
23536379 177 18335138704420471688
23559900 14 17772470097628582855
23569917 315 18341617026943137791
23569943 247 16516508998573629490
2838139 119 18343295968761215941
3004659 81 18408889538592793966
34797466 226 16988290883725337321
350125 39 18408885118739468276
3545911 37 18202003240171626395
397830 11 15840129207947205138
4073 2 17894636993113979866
4340502 62 14405187279084224220
5104073 3 18261113027481672424
59755656 215 18202290177951410854
6327066 14 18191018999174008261
6328613 192 18260552267940829692

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
18.44
2.44
0.95
0.03
0.24
0
-3.73
-1.32
-0.87
0.51
0.5
0.02
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.755

> <PUBCHEM_SHAPE_VOLUME>
279.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
