31289
  -OEChem-05122423373D

 28 27  0     0  0  0  0  0  0999 V2000
   -4.7017   -1.1277    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -0.2723   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.5023    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    0.6763   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -0.4005   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.0999   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.3728    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    0.8208   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -0.5622   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    0.0904   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.8782   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.9636    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.1854   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.1255    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    1.2964    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    1.3540   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0959    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314   -1.0111   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.7444   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -0.7667    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    1.0959   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4100    0.9409    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    1.4609    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    1.4696   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.1184   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    0.0095    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -1.2823    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609    0.7433   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
123
25
258
47
169
237
175
137
231
98
276
220
50
124
89
14
266
2
37
52
247
27
46
36
61
168
252
273
62
66
118
182
260
31
177
274
24
187
17
228
19
244
129
99
9
246
238
264
183
103
15
265
224
33
159
254
3
28
268
269
8
255
127
26
125
232
154
79
271
20
257
56
12
195
32
76
215
243
90
150
6
40
112
63
64
210
4
38
120
263
218
132
170
92
42
270
60
196
184
57
277
133
130
78
72
44
87
65
59
179
30
117
201
5
136
106
58
167
204
239
191
126
91
275
93
45
119
135
128
236
131
139
107
226
251
202
151
10
70
122
138
240
121
165
35
253
148
230
48
68
86
34
142
234
80
73
198
160
140
256
206
272
158
116
174
11
186
43
88
39
250
114
164
100
262
222
104
29
188
51
41
109
208
108
95
111
22
219
143
85
178
261
13
145
245
141
173
233
7
55
242
185
16
212
217
81
96
180
21
115
209
193
105
162
248
171
144
190
199
23
181
113
71
146
267
166
249
153
69
216
214
229
203
194
101
67
221
207
200
102
84
110
83
161
18
241
134
74
172
97
82
235
94
156
54
197
176
225
163
152
205
149
53
259
75
77
211
227
147
49
189
157
213
155
192
223

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
28 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00007A3900000001

> <PUBCHEM_MMFF94_ENERGY>
-2.344

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334295357648443560
114248 4 18409167718612157360
14123238 8 17894631452653126876
1420 363 18413112766137633650
14251718 22 18260268568376183722
15242439 84 12612755717885191628
17834072 33 18335986458161241636
17834076 25 8142085360028504941
18342897 14 9871749091841743494
187816 3 15719393927686645229
20645477 70 18341051796957401566
20719005 15 18411136935453038564
20767249 13 17676487246174922960
20828058 44 18273496788543691263
22485316 2 18334010571230796747
23402539 116 18113894949051986597
42788 4 18410855460407840580
57483677 66 18410008819359317722

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
12.39
0.91
0.61
3.2
0.04
0
2.31
-0.1
-0.41
0
0.04
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.468

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$