28712469
  -OEChem-04262418473D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.3504    1.2623    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.7395   -0.6994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -1.5796   -1.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -1.0383    1.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    1.2972   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    0.3797   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    1.9180   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    1.4224    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -1.0054   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118    0.6322    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.9294    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -1.8407    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.0940    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5614   -1.2910    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -0.0737   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.1120    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -1.2613   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -1.6967    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.9822   -1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    2.3114   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    2.3482    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    2.6476   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    1.8484   -1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    2.0063    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -2.9218   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6038    0.5219    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -1.9414    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760    0.2924   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.6151    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.5867   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.0065   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -1.8278   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -2.6168    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28712469

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 0.16
2 -0.73
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.4
31 0.4
32 0.15
33 0.15
4 -0.62
5 0.2
6 -0.14
7 0.44
8 0.57
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
01B61E1500000001

> <PUBCHEM_MMFF94_ENERGY>
51.6402

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15502383326238795966
12553582 1 18411415116216265868
12596602 18 15195278750849680247
12670546 177 13767935636460453401
13255334 9 18262806288357939659
13533116 47 18197779006597202035
13551218 46 18411704296686448331
13675066 3 17918274242553353897
14251764 30 17241059781225711995
14251764 38 12894535203530277019
14420673 8 18267313031880485991
14528608 73 7853573487625745387
15239191 94 18187363237714168424
15885798 251 18412547604413425873
17804303 29 18412268354619891861
17959699 21 10015325506804813051
1813 80 17531248395923258613
193927 3 18409456877100822242
20281475 54 18335984254653283605
20291156 8 18334856112863001212
20403669 9 18409167705674832815
20645477 70 18261956352889593948
212916 134 15841566171350603295
21403212 168 18268714901465006561
22646028 28 18335138691635659954
235170 7 14273454768889777355
23559900 14 17845949480111909836
3004659 81 18259990357769771172
314173 41 18408891741288667620
328317 168 9727631691884032495
3323516 105 17676205792609791179
341906 21 11023818479231979506
351380 180 8358264722137752924
465052 167 18261685847713096331
5104073 3 18341900735744655233
5924683 9 17203034296934395999
633830 44 15791730793557251397
7097593 13 18197777919538135045
88748 71 17750791043758555266
960060 61 17385729109759827004

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
10.37
2.1
1.17
0.49
0.05
0.11
4.88
1.8
-0.19
-0.14
-0.77
0.1
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.936

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$