94314
  -OEChem-10261505393D

 28 27  0     1  0  0  0  0  0999 V2000
    0.9319   -0.4385   -1.1104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.4096   -1.1045 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.5741    0.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7859   -0.5736    0.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2232    0.0933    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.0796    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    2.0323   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828   -2.0363   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -1.3557    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    1.3745    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.4833    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.4808    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.2209   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    0.7278    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -0.2126   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -0.7028    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.6430    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    2.4721   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    2.1584   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -2.6353    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.4841   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -2.1706   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362   -2.0594    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -1.5864    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -1.5331    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    2.0686    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331    1.6148    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    1.5567    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 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
M  END
> <PUBCHEM_COMPOUND_CID>
94314

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
3 1 3 5 hydrophobe
3 2 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001706A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.3424

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.017

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18272653471736227117
12251169 10 18410574015216222279
12932764 1 18040995176235648084
15375462 189 17967526836160673362
15775835 57 18261397770938914186
17041 49 18410575072058044400
17834069 15 18335980874371414813
18511873 20 18410573959381654192
19766037 51 13768217090094215489
20112054 13 17560791148290845888
201361 129 18190749815623090980
20645464 45 18272376351914370607
20711983 138 15864058863049602145
20767249 145 18343587312986963556
20871999 31 9439112114732106153
21293036 1 12679454279606991541
21501502 16 18338799042921829159
22445834 79 18261671562166521194
230 275 15554175847525138492
23402539 116 18131058347627074821
23598291 2 18337392750633837342
3248919 1 18131353041790449023
9939556 21 18410855507372802192

> <PUBCHEM_SHAPE_MULTIPOLES>
213.49
6.17
1.9
1.1
0.05
0
-0.18
0.01
2.5
-0.02
0.06
0.01
0
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.451

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
