NMPC 169-2,4,6-tris(1-phenylethyl) phenol (86688)
  -OEChem-10102317043D

 61 64  0     1  0  0  0  0  0999 V2000
    0.9640   -2.7484   -0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.8822    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -1.0139   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    0.8420    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -1.4479    1.2355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5730   -1.7214   -1.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6748    2.1820    1.6308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5681   -1.5572   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.3357    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.2042    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.0552    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994   -2.1483   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    3.2393    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -1.1848    2.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.9623   -2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    1.9877    2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    0.2267   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -2.0010   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -3.2882    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -1.3735   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.9445    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734    3.5229    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    0.5842   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.6434   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.6766    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -1.7620   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    4.9332   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    4.5116   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551   -0.3508   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -2.9135    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    5.2166   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -2.5431    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -2.6639   -1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    2.5493    2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.8887    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.6320   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -1.4485    3.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -1.7906    2.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.1407    2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -0.8535   -3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.5065   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.0512   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.5321    2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    2.9427    3.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    1.3215    3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.9897    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -3.0080    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -3.8865    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -0.4637   -1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.7331    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    2.9886    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -2.7820   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.5920   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   -2.3711   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -4.5728    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1147   -1.1659   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    5.4816   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    4.7307   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496   -0.0720   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -3.2151    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    5.9857   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 52  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  2  0  0  0  0
 18 47  1  0  0  0  0
 19 25  1  0  0  0  0
 19 48  1  0  0  0  0
 20 26  2  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 21 50  1  0  0  0  0
 22 28  2  0  0  0  0
 22 51  1  0  0  0  0
 23 29  2  0  0  0  0
 23 53  1  0  0  0  0
 24 29  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86688

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.53
10 -0.15
11 -0.14
12 -0.14
13 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.14
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.14
30 -0.15
31 -0.15
35 0.15
36 0.15
4 -0.14
46 0.15
47 0.15
48 0.15
49 0.15
5 0.29
50 0.15
51 0.15
52 0.45
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.29
60 0.15
61 0.15
7 0.29
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 14 hydrophobe
1 15 hydrophobe
1 16 hydrophobe
6 11 17 18 23 24 29 rings
6 12 19 20 25 26 30 rings
6 13 21 22 27 28 31 rings
6 2 3 4 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000152A000000001

> <PUBCHEM_MMFF94_ENERGY>
107.0588

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17327120595887161672
10190108 129 18199211558147165123
10764073 3 13539979323765268482
11045515 52 18410575131928824700
11049842 53 16899044864860523673
11421498 54 18334010592711467106
11763715 3 18190484768837914854
11991303 11 18051978021976544031
12156800 1 17771663167578192845
12160290 23 17986088743762330387
12633046 712 17825355662000245839
12717326 69 11959179717505061805
12788726 201 18261668194944024435
14022347 108 18340193211140371362
14251757 5 18337102380974970327
14294032 229 18196099837076785064
14955137 171 17986960845794754347
151778 21 17254824799280186129
15198563 99 18410581668864269157
15276724 80 18343589555418925572
15444296 121 18338251422672357203
15664445 248 18120649399632642352
1813 80 18200020888582535522
18785283 64 17614835640619950971
20101258 96 18409459102052247809
20642791 239 18118127097881956480
20721686 124 16747893305515812837
20739085 24 18199470046400397851
21120745 212 18271541848042668664
21365058 113 18265901439602389919
21641784 216 18339094743167867172
22182313 1 17488438842313836050
22907989 373 18270110202393747604
23559900 14 18119520192944223783
24771750 20 17253440509349944876
255183 451 18126284388203937039
26353 1 17984395667923571636
3388396 114 18046930413819493068
469060 322 18410866455244466201
46939830 39 18333734637453553637
5081480 168 18196922482485786893
513202 73 18269571454381092427
59444896 2 17551844507801309273
6608658 132 18190485864360719084

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
10.21
6.72
1.97
8.94
10.78
0.54
-11.6
-2.91
-7.63
-1.44
0.4
0.27
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1383.092

> <PUBCHEM_SHAPE_VOLUME>
342.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
