60648
  -OEChem-09042101203D

 50 52  0     1  0  0  0  0  0999 V2000
    4.6197    0.7315    1.5275 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -1.1593   -2.0680 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864    0.0268   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9921    2.0370   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160   -0.0173    0.4309 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9022   -0.0164   -0.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5694    0.7400   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -0.3458    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -1.0562    1.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.2681    1.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.6908    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.1574    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    0.8154   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    0.5492    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    0.1349    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    0.9559    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.1379   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    1.9240   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -2.3654    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    2.5118   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -3.3777   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    2.3373   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -2.6501    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    1.9565    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -2.8597   -2.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.9447   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.8988   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    1.7359    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145   -0.9756    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    0.5735    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.1935    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438   -2.0575    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    0.6726    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -0.8883    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.6674    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.8815   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -1.1495    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -0.3123    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.5091    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5896    0.5536   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236    3.3018   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -4.4340   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    3.3510   -2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    1.6638   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.3393   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -3.6936    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -2.4797    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.0250    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.2113    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -3.3985   -3.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60648

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.27
11 0.27
12 0.14
13 0.66
14 -0.29
15 0.09
16 -0.01
17 -0.01
18 -0.18
19 -0.18
2 -0.08
20 -0.15
21 -0.15
22 0.18
23 0.18
24 -0.11
25 -0.11
3 -0.65
39 0.15
4 -0.57
40 0.5
41 0.15
42 0.15
49 0.15
5 -0.81
50 0.15
6 0.06
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 13 anion
5 1 16 18 20 24 rings
5 2 17 19 21 25 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000ECE800000002

> <PUBCHEM_MMFF94_ENERGY>
44.4697

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346880074322252195
10764073 3 17385709306552329674
11069576 57 17774160085016637055
11421498 54 17203346485047959434
11719270 70 18342730819758094130
11823591 26 18271803592714808376
13150687 139 17846227704557857476
13631057 29 17701532046993314175
13911987 19 18199759209321504560
13968360 50 18273210902994478302
15537594 2 16486987193505237611
17134984 74 17559936866753875911
17349148 13 13406790038642927073
17844677 252 18187653445145557385
17980427 23 15864353626824055222
18681886 176 14476957921461057761
20554085 129 17845636162859109712
20567600 347 18201452401931151094
20645477 70 18271241621328141287
20721686 146 17386007312641852756
21049683 118 17771033246631845938
21054139 6 17631443626081138367
21403212 168 18411689999193481320
21859007 373 16226867962199638023
22149856 69 18196399050943272419
23559900 14 17604724265340094971
239999 70 18336552629308921714
3004659 81 18271802359478906743
32027 91 18117561734405770731
34797466 226 18259988172143217669
404807 78 17913757590921934711
4340502 62 18341057401382989298
57634706 306 17771605009516078888
5895379 119 15574995005523499310
5912855 24 11171357581241219409
59755656 215 18334013870108707916
6025842 7 18272367551262760446
8509985 295 12540695924929509582
9971528 1 13334730276105353208

> <PUBCHEM_SHAPE_MULTIPOLES>
505.47
15
3.15
1.98
23.73
2.09
-0.23
-8.5
-0.78
-5.42
-1.25
0.15
0.59
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.452

> <PUBCHEM_SHAPE_VOLUME>
293.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$