NMPC 1229-Matairesinol (119205)
  -OEChem-12162305023D

 48 50  0     1  0  0  0  0  0999 V2000
    3.9499   -2.3597    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -0.7059   -1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.3076    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    4.3965   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -0.4237   -1.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    3.9305    1.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182   -1.7848    0.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3948   -0.6070   -0.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8980   -2.5865    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.6063   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.5745    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -1.1979   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -2.0249   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.4723    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -2.4383    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.0861   -1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.5276   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    1.2296    1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -1.9007   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    3.3588    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.5486   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.0612    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -0.9559   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    3.1257    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -3.2764    1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    4.1336   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -1.4984    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -0.2911   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -2.2320    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -3.6599    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -3.6351   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -2.7073   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    1.1721    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    0.2442    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928   -3.1724    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.7723   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    2.7107   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    0.4135    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402    0.1848   -2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    1.8754    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -0.8172   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    4.6375    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -2.8878    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -4.2239    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4369   -3.4831    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    3.3920   -2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    5.0651   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    3.7818   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119205

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
6
232
240
200
203
88
45
196
93
168
219
258
207
122
95
218
198
1
48
250
28
161
193
40
142
112
202
188
99
248
146
113
224
105
167
44
201
170
24
92
252
20
256
242
69
46
130
176
243
32
247
42
173
82
149
5
235
227
185
259
223
228
205
179
90
14
194
204
220
182
47
56
2
79
210
222
260
234
191
229
23
7
166
197
165
238
97
60
253
126
195
87
15
54
251
209
241
19
246
221
261
206
192
217
71
152
184
135
145
158
8
190
117
245
151
35
257
21
169
225
114
128
57
178
157
39
214
186
148
83
41
213
108
84
38
208
230
91
70
31
120
244
127
155
264
177
3
30
36
74
226
129
43
159
51
172
153
81
231
58
100
237
199
115
239
78
89
183
180
107
123
249
162
263
143
101
119
68
65
27
236
103
163
175
55
96
160
17
233
189
33
150
121
211
111
53
118
187
147
131
75
216
181
116
144
137
156
133
262
72
18
140
52
136
102
22
132
9
254
109
16
64
80
124
77
106
164
12
141
25
134
154
174
37
10
94
34
98
67
139
110
212
171
138
50
66
4
62
255
104
63
11
29
73
49
85
76
215
86
26
59
125
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.14
11 0.14
12 0.66
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.45
42 0.45
5 -0.53
6 -0.53
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 8 9 12 rings
6 13 15 16 19 21 23 rings
6 14 17 18 20 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16

> <PUBCHEM_CONFORMER_ID>
0001D1A50000000D

> <PUBCHEM_MMFF94_ENERGY>
84.1499

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17111300061511373633
104564 63 18201156529754669806
1100329 8 16826700796614598374
11582403 64 15074521304162835853
12156800 1 17483164471528279765
12160290 23 17984417439049380594
12293681 4 18337667499644997547
12788726 201 18123178022488120835
128993 33 17253690090073503593
13052359 8 17762329224496773442
14363568 33 18050578626910260880
14386348 128 17114092825330323017
14866123 147 17040906573917478322
151778 21 17544197542084864121
15210252 30 18261668263800716140
17138139 8 17047338819897266653
17357779 13 17988351594690502318
18785283 64 17758401059965517866
21641784 216 18265354888203259716
23419403 2 15960408220851771398
23559900 14 17824256236414182407
238 59 17476318031733938023
24893992 56 18265321830489153421
35225 105 17617123316195427751
6287921 2 17469326293275112871
6438718 38 17629752383897859527
6786 2 16895132794125054838
81228 2 18199178486877295362

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
6.12
5.9
1.85
7.32
1.32
-0.05
-2.3
0.5
-6.08
-0.66
0.25
-1.06
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.073

> <PUBCHEM_SHAPE_VOLUME>
277.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
