NMPC 1540-Tocopherols (14986)
  -OEChem-12162311273D

 78 79  0     1  0  0  0  0  0999 V2000
   -0.8018   -1.4444    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    1.2604    1.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -2.6020   -0.6014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7064   -2.7590   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -2.4112   -1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602   -2.5009    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -2.3737    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1196   -2.6929   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.9688    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -2.1020   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.1705    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.8388    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    1.5658    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    2.7636    0.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0672   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.8086    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    2.6049   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -2.5316    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    2.5008   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.1627    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    4.0548    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138   -0.3669   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    2.2868   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2616    0.8624    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    2.1009   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    0.5951    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.4603    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    1.9027    2.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.8351   -2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    3.3411   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -3.7481   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.0219   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786   -3.2931   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -1.5633   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -3.1647    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214   -1.4722    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -3.1035    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -2.0819   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592   -3.7356   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -0.8953    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -0.8291    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -3.0075   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -1.7417   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.0308   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211    0.1364   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -3.9443    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -3.7701    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.7567   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    1.5887    1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514    1.7015    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    2.8116   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    1.7366   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    3.4702   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.9282   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -2.2471    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -3.5767   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    1.6731   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    3.4174   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    4.0311    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    4.9226    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    4.2095    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -0.5761   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    3.1318   -2.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0075    1.3974   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.2396   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -0.0017    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    0.0969    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.5395    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.5280    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    2.2055    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    2.8001    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    2.6769   -3.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    1.6719   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    0.9407   -3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    4.2536   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.4533   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    3.2632   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154    0.9421    0.3961 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>
14986

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
31
101
75
157
9
124
87
21
110
153
114
67
119
18
82
64
11
147
133
140
19
49
125
118
78
73
50
151
113
145
156
27
112
3
131
8
127
34
40
136
15
77
62
117
121
99
63
51
142
5
33
26
38
56
102
144
14
16
90
100
55
93
41
120
2
116
80
22
52
84
115
149
111
7
39
123
150
71
109
126
59
54
25
152
6
94
139
28
137
97
10
79
88
65
60
104
134
35
4
76
95
74
132
141
29
91
72
107
43
155
86
17
23
66
146
81
46
128
20
135
96
98
42
122
24
106
36
68
158
58
32
105
30
13
89
129
45
143
148
70
44
69
83
61
154
57
37
53
138
103
12
47
85
108
130
48

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00003A8A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.1228

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18194120948169428516
11513181 2 17846503690218483958
12156800 1 14673781150315195356
12422481 6 18188217494447446409
12539773 59 17985820669115556974
12608794 3 18336260150467613171
12633257 1 18342740676628650578
12788726 201 17769941495456312207
13583140 156 18115591439549015315
14117953 113 18127693716811624428
14840074 17 18334024886330472804
16067690 210 16629706040031070840
16120349 306 18267024053548274080
161222 619 17041760890009028053
20764821 26 18263913350965100468
23559900 14 17274558563223375694
245318 6 18264779916114188868
25265897 201 17771381748219499966
3493558 16 18271815609527166995
35225 105 17560519628700577132
4112364 45 18056779645712908345
4409770 3 15603730428357139638
469060 322 18262232197407227463
474 4 18341052925895685458
5081480 168 17343792478521453134

> <PUBCHEM_SHAPE_MULTIPOLES>
605.65
9.83
5.34
2.29
4.2
0.19
-0.24
0.71
4.06
4.4
-1.4
-1.94
1.51
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.819

> <PUBCHEM_SHAPE_VOLUME>
359.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
