NMPC 1541-tocotrienol (9929901)
  -OEChem-12162311273D

 66 67  0     1  0  0  0  0  0999 V2000
    1.2369   -2.4466    1.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850    1.0772    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.8265    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1151   -3.0434   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.7746   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -1.7979   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2801   -4.1577    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -1.2386   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.2015   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -1.5832    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -1.1791   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.3327   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.0547    1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.1204   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.2003    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -0.1637    1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1476   -0.0819   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303    1.1141    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -2.1704    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    1.9484    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    2.2242    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    3.1003    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    2.3312    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    1.6759    2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    3.2126    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    3.3541   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    4.2653   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    2.6695   -2.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449   -3.8522   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691   -3.3736   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.8002   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.6115    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -2.0611   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.0338   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -4.0218    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346   -4.6528   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -4.8560    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -3.1797   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.2869   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -0.4002   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.0471   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.3287    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.2462    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.2798   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.5571   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942    0.7531    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    1.7598    0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -1.6912    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -2.8195    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -2.8031    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468    2.3811   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    1.2212   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    3.5271   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    3.9518    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349    1.4498   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    1.9490    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    2.3194    2.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8440    1.6341    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.6765    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    3.7817    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236    4.7457   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    5.0569   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    3.6983   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    1.9886   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    2.0891   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635    3.4107   -2.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 40  1  0  0  0  0
 12 15  2  0  0  0  0
 12 41  1  0  0  0  0
 13 16  2  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9929901

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
88
101
181
116
12
117
29
92
188
178
173
96
196
4
104
145
122
147
118
54
80
94
152
184
41
58
141
64
23
2
95
48
102
61
46
167
180
161
160
38
163
17
18
155
33
174
146
82
136
156
39
62
21
6
105
31
14
108
1
131
15
52
28
186
77
127
30
138
115
157
185
66
166
171
67
71
40
190
169
170
182
93
168
144
43
57
125
65
25
56
113
99
13
10
36
87
8
45
83
142
19
165
90
86
120
51
114
123
176
37
53
11
148
74
16
49
195
20
130
84
59
32
189
79
140
179
132
150
149
97
55
172
50
63
159
193
187
121
60
85
75
22
158
44
151
70
191
126
192
133
24
110
128
134
103
119
98
154
109
135
34
35
175
91
153
143
137
9
124
3
47
162
42
194
107
26
112
73
27
7
78
129
139
106
89
68
164
72
100
183
177
111
81
76
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.08
11 -0.29
12 -0.15
13 -0.15
14 -0.28
15 0.08
16 -0.15
17 0.14
18 0.14
19 0.14
2 -0.53
20 -0.29
21 -0.28
22 0.14
23 0.14
24 0.14
25 -0.29
26 -0.28
27 0.14
28 0.14
3 0.28
40 0.15
41 0.15
42 0.15
43 0.15
51 0.15
52 0.45
6 0.14
60 0.15
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 24 hydrophobe
3 26 27 28 hydrophobe
4 14 17 18 20 hydrophobe
4 21 22 23 25 hydrophobe
6 1 3 4 6 8 10 rings
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
009784AD00000005

> <PUBCHEM_MMFF94_ENERGY>
54.5082

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.712

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269554936284225835
10670039 82 18341334414173477150
10708813 3 18412545375341184469
1100329 8 18265328593833113702
11513181 2 18059858411055256942
12788726 201 17914915350574165473
12978246 48 18339926016908190221
13122387 1 18052258388841304977
14117953 113 17690273816322951357
144659 178 18124306374932852024
14840074 17 18336273348902334489
15001296 14 18336264660188782357
15210252 30 18336274457124612396
15297060 5 17846223206750873147
161222 10 18198645270766270813
17977149 70 17767426590409639062
20642791 178 18335989748280653197
20764821 26 18267306611246691661
20765182 5 18270392918753137256
21315764 371 18131067108791244344
3052486 1 18411703179741295470
338550 245 18337389469089555277
463206 1 18339366356958357337
469060 322 18040997310876748189
6287921 2 17841444634748584457

> <PUBCHEM_SHAPE_MULTIPOLES>
564.49
9.34
5.65
1.74
3.87
1.98
-0.13
1.18
-1.3
-0.92
1.06
-0.62
0.35
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1145.23

> <PUBCHEM_SHAPE_VOLUME>
328.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
