142752
  -OEChem-10091910093D

 34 33  0     0  0  0  0  0  0999 V2000
    4.7075   -1.0215    0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    1.2834    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    0.8909   -0.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -0.3517   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.0450    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.2628    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.5422   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -0.1081   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.1163    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232    0.5019    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.6630   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2491    0.1154   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1774   -0.2968    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -1.4444   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -0.0193   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.1384    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -0.3031    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    1.3543    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -0.0840    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -1.6365   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.2081   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    0.2209   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -1.2002   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.9788    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.4597    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9317    0.1873    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8335    1.5948    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.7571   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.2952   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3906   -0.9698   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804    0.5788    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2922    0.4469   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    1.5425   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    2.2443    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142752

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
11 0.06
13 0.57
2 -0.44
3 -0.39
33 0.37
34 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00022DA000000001

> <PUBCHEM_MMFF94_ENERGY>
4.9485

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18260268564508692396
117890 112 18410858746020996201
12714333 28 18273497879217399573
13533116 47 17822850879922269098
14123238 8 17489588952645169007
1420 363 14345799336095160955
14251718 22 18202565077580824879
14251732 16 18336830887597389347
14251764 46 17917994971258629206
14729087 3 17458338620988054085
15048467 5 18343584057407138380
15242439 84 14333407860960700006
17834072 33 17846776330082877749
17834072 8 13758357782223438644
17834076 25 17561365075727060063
20281389 69 18333731299910237405
20645477 70 16271377292250781126
20767249 213 18343021099343564061
21130983 4 18343869917956895489
22896161 15 18271806861168959967
23035841 295 8430314637238522061
23218964 4 11241969291791864727
23402539 116 14851607704855272075
28498 318 8142096351166372225
300161 21 18410290332716252102
42788 4 18410856547292944895
522135 26 10015862081448244774
5374978 207 18187079547151505112
59345606 91 18343584057406962965
8209 1 17847062177067231398

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
17.93
0.91
0.75
10.69
0.1
-0.04
3.76
-0.31
-0.98
0.02
-0.22
-0.06
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.907

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$