275781
  -OEChem-04252408053D

 34 36  0     1  0  0  0  0  0999 V2000
    2.2291   -0.5581    1.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    2.4533   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    1.2510   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -2.5998    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.7821   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531   -0.2266    0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.5660    0.7589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    1.0065    0.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.1095   -0.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.4241    0.5763 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    1.1200   -0.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4467    1.0925   -0.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5477   -0.2626    0.5804 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9935   -1.4134   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.3277    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -1.5014   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.6104   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.7655   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.2277   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888    1.8158    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.1191    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    0.5924   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.9067    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.2022    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874   -1.2307   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.5825   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -2.1194   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    2.8722   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    1.1865   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -2.6919   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.3162   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    2.7978    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -2.0375   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0440   -0.8398   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  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 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
275781

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.54
11 0.28
12 0.28
13 0.28
14 0.28
15 0.11
16 -0.3
18 -0.15
19 0.41
2 -0.68
20 0.47
27 0.15
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 -0.38
6 0.05
7 -0.57
8 -0.62
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 anion
1 9 donor
3 6 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 6 15 16 17 18 rings
6 7 8 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0004354500000001

> <PUBCHEM_MMFF94_ENERGY>
45.6543

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201714012241116567
12107183 9 17835522618024241474
12236239 1 18335135401543141704
12403259 226 18343011173437396561
12670545 47 15430042079733792993
13533116 47 18412260644694841515
13581323 91 18131347518330728184
13583140 156 17458348597711434945
13690532 89 18411978044452322147
13760787 5 18409451392960211785
13862211 1 18130498730595181527
15196674 1 18413388709359900001
15442244 35 18338800014059289080
15536298 74 18413388722603355146
16752209 62 18272365378235902059
17349148 13 18273493464202204511
17492 89 18410857693596454730
17804303 29 18130223761939659506
17862501 102 18342735191781398843
1813 80 17677329395442554318
18186145 218 17748824107307411187
19422 9 18409450258798805834
200 152 18412820300961818941
20510252 161 17989207044838736713
20612939 158 17967820453299813694
20645476 183 18338803436826724206
20645477 70 18261108561069306530
21267235 1 18412832369292887194
2255824 54 18113901542338722738
23366157 5 18120663426706076791
23402539 116 18059847385926721151
23463225 33 18339080389476944618
23557571 272 16917082052813987829
23559900 14 18128530647171868800
23598291 2 18335705992385898376
312423 11 18410303492485335275
3286 77 18060410305161542448
3545911 37 18336828696926574492
474 4 17678181697021265932
5104073 3 18343302543923396595
537710 114 18341894142927728545
633830 44 17749394723782769657
7364860 26 18341891956895025968
74978 22 18337113466111520168
7832392 63 18410296947430196028
9709674 26 18272094889585685206
9981440 41 17471288926100493640

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
9.44
2.19
0.88
3.67
0.05
-0.01
1.95
-1.16
-0.98
-0.13
-0.39
-0.14
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.125

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$