NMPC 1068-Gamma-Tocopherol (92729)
  -OEChem-12162303053D

 78 79  0     1  0  0  0  0  0999 V2000
   -0.9204    1.4038   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -1.3850   -1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.4023    0.9710 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5505    2.5651    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.9571    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    2.5582    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    2.6818   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9448    2.7545    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.3059   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.6346    1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.1303   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    3.7344    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.2331   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.4740   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2022    0.7948    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.7355   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -2.5185    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    3.8264   -1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.5762    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.0563   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.7327   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.0807    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -2.5634    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.7724   -1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -2.5393    1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -0.7011   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.1437   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -1.6211   -2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -2.4684    2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -3.7800    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    3.4741    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.7212    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    2.7187    2.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.0463    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.3483   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    1.6020   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    2.8381   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    2.0283    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.7369    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    1.1437   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.3133   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    2.5551    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    1.1018    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.1133    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.2813    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8408    4.0204   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    3.6709    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    4.5457    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741   -1.3398   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -1.2191   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -2.4219    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -1.6642    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -3.4045    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    3.6718   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    4.7891   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.8967   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -1.7285    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -3.4843    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -3.7944   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -4.6356   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -3.7377   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    0.1368    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -3.4341    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -1.6791    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -1.6514    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    0.4857   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    0.1732   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.1751   -2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -1.0728   -3.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606   -1.9345   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.5274   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.3457    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.4158    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -1.5767    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628   -4.7012    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -3.7661   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -3.8224    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082   -1.2140   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 26  1  0  0  0  0
  2 78  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 15  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 26  1  0  0  0  0
 22 62  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92729

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
66
24
10
72
14
31
51
35
2
32
80
55
71
21
61
42
29
78
59
81
9
73
50
4
68
49
65
22
6
53
37
28
47
70
5
60
40
12
38
43
58
16
52
76
13
25
63
56
84
19
11
8
46
57
48
69
77
3
83
79
18
88
20
7
36
39
44
85
75
15
23
34
87
27
45
62
41
30
86
82
74
54
67
17
33
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.14
15 -0.14
16 0.08
2 -0.53
20 -0.14
22 -0.15
24 -0.14
26 0.08
27 0.14
28 0.14
3 0.28
62 0.15
78 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 donor
1 21 hydrophobe
3 25 29 30 hydrophobe
6 1 3 5 10 15 16 rings
6 15 16 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00016A3900000001

> <PUBCHEM_MMFF94_ENERGY>
67.1669

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
12539773 59 17915471484261079064
12788726 201 17846228781777003233
13383661 66 16754923088790437719
14114207 22 16813141920400625256
14931854 50 18408609137046788566
150020 26 16127265368518680926
15264996 163 18119534224143119236
19319366 153 18126844035285089092
20764821 26 18193843862881338074
20775438 99 18054764420370105230
21304303 94 18337099189376549379
437795 51 18260552247346753587
4409770 3 17400928991275033108
44344687 77 17479727660954417359
463206 1 18341613767336214160
66674814 147 18261385651132022768

> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
9.75
5.58
2.47
2.39
0.27
-0.32
-2.49
-4.57
5.48
1.38
-2.11
-0.98
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.271

> <PUBCHEM_SHAPE_VOLUME>
359.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
