5481663
  -OEChem-06042102463D

 76 80  0     1  0  0  0  0  0999 V2000
    0.6444   -0.2957    1.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    2.4344    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    3.4865    0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    1.7539    4.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -0.2039    3.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.4808    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870   -2.7809    2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    5.4641   -0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.8044   -2.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    2.0437   -2.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152   -1.4514   -1.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -2.3819    2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -1.9480    2.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -0.6119   -1.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.4645   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.8512   -4.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.6476    2.9035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3943    0.8765    3.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1215   -0.4456    3.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7087   -1.5032    2.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6137    4.1408   -0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0264    3.6400    0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2039    3.2326   -1.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3117    3.0318   -1.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1881   -1.5821    2.1454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1563    1.9356    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    2.5770   -0.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3334    2.5043   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.1416    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -1.8283   -0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -2.1055    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -1.7179    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -1.8309   -1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870   -1.4096   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.6569    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8388   -1.0369   -1.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5906   -0.6714   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889   -2.9927   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1332   -1.2844    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618   -0.9749   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.6740   -2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -2.9952   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718   -1.8358   -3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242    0.6548   -1.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.2697    3.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.3517    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.8070    4.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.2937    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    4.2035   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    4.3973    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    2.2681   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    3.9618   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -1.9846    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    2.6843    3.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.7070    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.5735    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557    2.1652    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.8253   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    3.4957   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.3393    4.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.4809    3.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -2.9834    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    5.4540   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    4.6876   -2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    2.0400   -2.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849   -0.7934   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    0.2272   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050   -3.9040   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.2335    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -3.9035   -3.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   -1.8434    2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9406   -0.6204   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.9581   -4.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    1.5869   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.7368   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429   -0.1679   -2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  1  0  0  0  0
  4 60  1  0  0  0  0
  5 19  1  0  0  0  0
  5 61  1  0  0  0  0
  6 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  7 62  1  0  0  0  0
  8 21  1  0  0  0  0
  8 63  1  0  0  0  0
  9 23  1  0  0  0  0
  9 64  1  0  0  0  0
 10 24  1  0  0  0  0
 10 65  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 13 71  1  0  0  0  0
 14 40  1  0  0  0  0
 14 72  1  0  0  0  0
 15 41  1  0  0  0  0
 15 44  1  0  0  0  0
 16 43  1  0  0  0  0
 16 73  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  1  0  0  0  0
 37 67  1  0  0  0  0
 38 42  2  0  0  0  0
 38 68  1  0  0  0  0
 39 40  2  0  0  0  0
 39 69  1  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 42 70  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 44 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5481663

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.16
12 -0.57
13 -0.53
14 -0.53
15 -0.36
16 -0.53
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.56
23 0.28
24 0.28
25 0.56
26 0.28
27 0.28
29 0.09
3 -0.56
30 0.05
31 0.47
32 0.09
33 0.03
34 0.08
35 0.08
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 0.08
42 -0.15
43 0.08
44 0.28
5 -0.68
6 -0.36
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.4
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.68
70 0.15
71 0.45
72 0.45
73 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 acceptor
1 13 donor
1 14 donor
1 15 acceptor
1 16 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 17 18 19 20 25 rings
6 11 29 30 31 32 34 rings
6 3 21 22 23 24 27 rings
6 32 34 35 36 39 40 rings
6 33 37 38 41 42 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
69

> <PUBCHEM_CONFORMER_ID>
0053A4BF00000001

> <PUBCHEM_MMFF94_ENERGY>
147.6411

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.201

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16404798410943986136
11578080 2 17559395747328156182
11763715 3 18190437459557787071
12156800 1 18338516313931069752
13636023 20 18196957623534364678
14114207 22 16774076310873008050
15276724 80 18124845059032474200
20764821 26 18042963177954608697
25265897 201 16407036471199275104
3493558 16 17049700618223279499
35225 105 17110939047713483504
469060 322 17837258944811814876

> <PUBCHEM_SHAPE_MULTIPOLES>
811.59
7.78
5.52
5
6.56
5
-1.61
-5.26
0.51
-1.41
3.7
-5.71
0.37
3.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1765.425

> <PUBCHEM_SHAPE_VOLUME>
436.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
