NMPC 1638-α-tocopherol (14985)
  -OEChem-12162312553D

 81 82  0     1  0  0  0  0  0999 V2000
    0.7439   -1.3977   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.4276   -1.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.3982    0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6874   -2.5672    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -1.9523    2.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.5615    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -2.6928   -0.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0989   -2.7639    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.6226    1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -1.3155   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -3.7271    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.7796    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.1428   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -0.7238   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293    1.2220   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    2.4603   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8732   -3.8345   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    2.5062    1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -0.0589    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.0704   -1.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    2.5701    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    0.7930   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    3.7209   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.7256   -1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    2.5588    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    2.5408    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -0.1114    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1538   -2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    1.6448   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    2.4710    2.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    3.7844    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -3.4779    1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.7257    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   -2.7160    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.0446    2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -3.3490   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.6035   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1319   -2.8536   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -2.0402    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -3.7475    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -2.5429    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -1.0968    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9064   -1.3241   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -1.1488   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -4.5402    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -4.0136   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -3.6587   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.1245    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -0.2983    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    1.3333   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    1.2066   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    2.4037    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -3.6754   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -3.9064   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988   -4.7981   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8456    3.3902    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    1.6500    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    1.7245    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.4798    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771    3.7245   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722    4.6223   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    3.7871   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    3.4275    2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    1.6725    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    1.6547    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6503   -1.1416    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076    0.2617    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    0.4922    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229    1.1985   -2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.3167   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.3435   -3.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    2.6994   -2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    1.5140   -3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    1.4000   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    3.3469    3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    2.4224    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    1.5776    3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    4.7036    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1454    3.7706   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    3.8311    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    2.1425   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 81  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 21  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 24  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 25  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 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
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14985

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
12 -0.14
14 0.08
19 -0.14
2 -0.53
20 -0.14
22 -0.14
24 0.08
27 0.14
28 0.14
29 0.14
3 0.28
81 0.45
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 donor
1 23 hydrophobe
3 26 30 31 hydrophobe
6 1 3 5 9 12 14 rings
6 12 14 19 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
00003A8900000006

> <PUBCHEM_MMFF94_ENERGY>
75.1299

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 17758674448447900813
10815517 723 17975687286866316242
12156800 1 18337654417311407328
12788726 201 18337678624047910191
131258 38 18120627216427356642
13617811 41 18187918475062387509
14931854 50 18340198610282962461
14932702 115 18272643511644135289
15297060 5 18129381505672795299
15420108 30 17327454727822297138
161222 10 17984728652285261813
17138139 8 18337954605233460812
17818456 19 18268421330874349266
19319366 153 18188211988510142747
20511986 3 18114455674249732893
20715895 44 17468186744490211621
20764821 26 18338234989605269065
21033650 10 18265639699863579286
21860390 5 17553195910712719282
24941158 1 15213842849100826553
3052486 1 18410847772369006144
3493558 16 18125157135203041458
4066623 53 18053087700240172981
463206 1 18337954476474652217
469060 322 17898886618998833489
5171179 24 17985822863859714769

> <PUBCHEM_SHAPE_MULTIPOLES>
626.23
10.47
5.41
2.44
2.17
0.27
-0.6
-2.3
-3.57
6.14
1.31
-2.05
-1.05
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1256.404

> <PUBCHEM_SHAPE_VOLUME>
371.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
