8167
  -OEChem-10271502323D

 38 37  0     0  0  0  0  0  0999 V2000
   -4.5333    0.5245   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -1.3042   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584   -0.4106    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.3908    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    0.4673    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2166   -0.4849    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.3838    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    0.3686    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.4929    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.5022   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.3340    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    0.3431   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524   -0.0958   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465    0.9282   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.0732    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -1.0566   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    1.0856   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903    1.0033    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.1269    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    1.1092   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435   -1.1485    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -1.1226   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -1.0118    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.0567   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.0464   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.9930    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    1.1466   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.1628    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -1.1652    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -1.1397   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.9689   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.9737    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    0.9717    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838    0.9935   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834   -0.2995   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960    1.5415    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163    0.4228   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7555    1.5503   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8167

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
14 0.06
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001FE700000001

> <PUBCHEM_MMFF94_ENERGY>
0.9253

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18333449846281385839
11315181 36 18202568388932058249
12091667 2 17894631453133161809
13533116 47 16950833727218968904
14123256 10 18410575080373386376
1420 363 17489592268069855694
14251764 18 18187362130161193418
14251764 46 18411699885068849790
17834076 25 17894631457085224698
18006028 8 16558749009797806216
20281389 69 17748824112272603340
20621476 8 18040434356417200318
20767249 213 12901549044064119110
22224240 67 16008748035392987314
23035841 295 18335137592134776674
23402539 116 18410569596501944445
23521765 1 18341894090844620064
33684 2 18410572877055170034
42788 4 18411699889479933096
4463277 17 18410009940134668465
57583515 80 18113058237914656265
59567204 34 18335699378917874509
59755656 520 17676201398748192155
8209 1 18410855460128168293

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
23.32
0.91
0.61
8.2
0.06
0
-1.02
1.39
-0.72
0.01
0.09
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
499.687

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$