NMPC 264-2-Methylbutyl 3,4,5-trihydroxybenzoate (138753434)
  -OEChem-10132317233D

 33 33  0     1  0  0  0  0  0999 V2000
    1.6471   -0.4107    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -2.5348    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    2.7453    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146   -1.5096   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.2535   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.1859    0.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0198    1.1359   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -0.9401    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412    0.9991    1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.4371   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -1.3217    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -0.6441    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -1.3985   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.7479    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    1.3852    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.7611   -0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    0.6308   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.2787    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    1.9116   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    1.6539   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.5918    1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -1.5540   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.5242    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.7481    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.3490    2.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -0.1398   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -0.2357   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    1.1779   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943   -2.4838   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    1.3618    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    3.0990    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.4511   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    2.2140   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138753434

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.63
12 0.09
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.08
2 -0.57
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0845359A00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3015

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410012139268804372
10608611 8 18269266868184419986
10670039 82 18334023778698578180
11132069 177 18335976506410819289
11715629 250 18131340934604708426
12173636 292 18340760438806729565
12390115 104 17843980139360828217
15196674 1 18411133636622762778
18186145 218 17846786212945135386
20510252 161 18343298167425444595
20645477 70 16271940332841548990
21524375 3 18409445852320979450
23048698 100 16805599296256106858
23366157 5 17971193629761337682
23402539 116 18340193167931747982
23557571 272 18272384099856135111
23559900 14 18125432021314849882
4409770 3 15878686444045499754
474 4 17821734905494546586
4990 188 17775290465059314806
5104073 3 18411133602516655099
5281201 14 17132123446152932040
537710 114 18334296512868078260
57096353 35 18410287034228958863
633830 44 17775565334054694064
7364860 26 18126561215672572570

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
9.15
2.12
1.12
2.74
0.13
-0.2
2.29
-1.36
-1.33
0.1
2.08
0.3
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.481

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
