5300
  -OEChem-05052418533D

 33 33  0     1  0  0  0  0  0999 V2000
    1.7720   -0.9069   -0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    2.6019   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    1.0956    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.5060   -2.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657   -2.2048   -0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    1.8863   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -2.3214    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    0.1332   -0.3414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.2068    0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -1.6433    0.4894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.5275    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1608    0.9268   -0.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7168    0.4614    1.1612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5886   -0.3465    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1243    0.0895   -1.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2958   -1.5084    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    0.6884   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976    0.2334    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    1.9748    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    1.7348   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -0.2261    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.2939   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.7404   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -2.2181    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -1.1684    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -0.8326   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.9322    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.5654    2.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -0.6646   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -1.5880   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.3026    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    0.0408    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668   -0.3179   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5300

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
92
189
150
201
258
142
311
265
11
171
224
97
297
200
229
267
254
249
71
90
270
111
37
277
15
177
232
1
202
242
302
256
248
264
126
132
237
5
287
310
182
110
296
93
178
318
48
133
301
220
253
58
184
217
81
141
27
95
195
240
168
295
289
236
228
166
105
152
304
72
218
241
32
278
87
303
313
103
281
315
197
205
20
263
221
283
223
100
106
159
17
300
41
255
162
227
244
124
211
128
119
83
284
138
181
160
151
233
123
308
170
175
130
91
163
250
104
312
61
234
19
212
319
129
226
209
35
139
42
317
213
274
298
269
16
24
216
176
153
43
59
14
235
26
210
165
155
187
279
75
88
186
82
117
161
238
290
147
125
207
34
188
305
118
79
74
113
192
271
67
306
146
21
114
169
44
85
145
206
185
4
307
157
219
173
291
204
276
179
39
13
22
140
45
148
245
64
56
282
273
268
272
137
183
239
135
260
80
167
293
194
257
144
262
172
154
94
230
316
12
288
121
196
222
191
259
214
275
54
320
127
65
294
285
164
73
251
78
149
199
47
107
50
101
77
203
198
115
225
29
28
116
49
40
261
174
102
25
76
10
280
309
46
68
215
180
52
247
231
208
99
30
53
86
286
292
38
70
109
9
84
112
266
55
69
122
7
131
108
314
31
66
62
158
252
23
51
299
120
193
246
57
6
143
3
18
8
156
96
134
36
190
136
98
89
243
33
60
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
000014B400000002

> <PUBCHEM_MMFF94_ENERGY>
38.97

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 10591777458767954075
11471102 22 17632573816686702564
11578080 2 16878764072417573420
11640471 11 13901905583786905677
12006461 19 18335138669960720898
12202030 40 17678431131298880906
12251169 10 17489295361360059630
124424 183 18127399069022738245
12500047 106 18044365029183067621
12633257 1 18130519556527343379
15163728 17 11023251217474603202
15653759 3 18412258411338000561
16945 1 18197199554857404468
17804303 29 18334860468054732839
20361792 2 15936401234925590589
22112679 90 14780653891104718020
22169311 14 18272087176013708595
230 275 14836134272594327705
232386 152 18261681397778779295
23559900 14 18408318886845275465
23598291 2 16588888758229904797
2748010 2 16483592812068402572
2838139 119 9943219525623682986
3060560 45 14562818784510729226
474 4 14333118697955658363
568465 68 17631727171416721034
81228 2 17124537700352536504

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
7.07
2.18
1.6
5.42
0.21
-0.65
3.95
2.48
-0.26
0.43
-1.01
-0.03
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.365

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$