3034372
  -OEChem-10101916273D

 20 19  0     1  0  0  0  0  0999 V2000
   -4.5039   -0.2155   -0.0274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -0.3214   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -1.2822    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -0.0180   -0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.3655    0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -0.1800   -0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5510    0.5540    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.7262   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.2163    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -0.8447   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.6073   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    1.4216   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    0.8920    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.0972    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.5809   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468   -0.9296    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.6898    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -1.1727   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.7767    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    0.7358   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034372

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
10 0.29
16 0.4
19 0.4
2 -0.43
20 0.18
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
002E4D0400000002

> <PUBCHEM_MMFF94_ENERGY>
13.793

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15574711408742922199
12932764 1 15410603744862500909
14123238 8 16226046712902491583
14325111 11 18411700954515738989
17834076 25 18040152929064931487
20279233 1 15140683561612665640
20645477 70 18187918426994566963
20719005 15 18410575097547980831
21119208 17 18408040727667544655
21293036 1 16515683359909511471
22485316 2 18408317804993577775
23402539 116 18131062736798970597

> <PUBCHEM_SHAPE_MULTIPOLES>
186.17
7.98
1.05
0.66
0.87
0.04
-0.01
-0.47
0.36
0.08
-0.13
0
-0.04
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.371

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$