NMPC 1052-Feruloyltyraminec (6440659)
  -OEChem-12162303003D

 42 43  0     0  0  0  0  0  0999 V2000
    2.4182    2.5048   -0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197    1.1872    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.5833   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.9667   -0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -2.0346   -0.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.1382   -1.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -1.6160   -1.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.2158   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    0.1377   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.6139    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    0.4660   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.9420    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -1.9805   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.9323    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8262    0.8681    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -1.9690    1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -2.4719    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.3055    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    1.2867    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9376   -1.2158    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.0166    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911   -0.2346    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.6653   -1.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.4809   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.1278   -2.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.2445   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.8138   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -2.3763    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289   -0.1763   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.6794    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460    0.4057   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.2545    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292   -2.3465    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -3.2201    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.5353    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434   -2.1872    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484   -0.4583    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    1.4425    2.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    1.6021   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    1.9686   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.5093   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    3.6868   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 15  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440659

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
3
47
60
30
86
12
74
4
24
72
34
16
57
35
13
69
41
11
42
15
64
46
73
84
50
59
62
19
77
51
56
68
14
20
85
52
21
5
61
79
76
63
31
67
71
29
44
25
32
9
49
75
22
48
27
36
78
6
23
17
82
45
26
65
43
2
80
81
10
33
40
58
70
54
66
8
53
28
18
37
38
7
39
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.03
15 0.08
16 -0.18
17 -0.14
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.28
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.53
5 -0.73
6 0.14
7 0.3
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12

> <PUBCHEM_CONFORMER_ID>
006246D300000001

> <PUBCHEM_MMFF94_ENERGY>
70.0013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095511860462804023
10670039 82 17275102791393514521
10906281 52 18335700616131134352
11045977 3 17530965757105271467
11828532 37 16342555406299568023
12422481 6 17554301654739728682
12633257 1 17822282479248966003
13583140 156 17749660797661027327
13828863 39 18261968451986604921
13947920 75 17703795834144793672
14251757 17 13542197034766241577
14341114 328 18413388718393030955
14765038 42 18337396062376220236
14840074 17 18411984654776632781
15183329 4 13614246962335226331
21033648 29 17168409511433338797
21458453 9 16735258129737091969
21503847 285 18341615850041918174
22122407 14 18263072224670740941
22182937 141 18117836822786639018
23558518 356 17834397104596266516
23559900 14 15720509816257115547
2637199 183 18202565081264096338
3459 110 17895764014233932019
38570 142 18337686286305930932
4409770 3 15532794332037264647
445580 8 18202000984612546369
469060 322 16226879116014096427
474 4 18411975849787571279
5081480 168 17557716767397386238
5161694 15 14261342583379351051
6442390 28 16008749104629166146

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
11.53
2.65
1.8
6.28
0.11
0.19
5.59
-3.61
-2.7
0.35
1.96
-0.18
-1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.779

> <PUBCHEM_SHAPE_VOLUME>
247.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
