71857
  -OEChem-05042407273D

 48 50  0     1  0  0  0  0  0999 V2000
   -4.7372    1.1644   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    1.2375   -2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.7419   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -3.2093   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -3.5850    1.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5957    2.3887    0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    2.3598   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.8926    0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.7666   -1.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    1.2142    1.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    3.5167   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487    1.1369   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    3.5605    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    0.4390    0.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    2.3800   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528    1.1301   -0.5361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3088    0.5951   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    2.3860    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.5577   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541   -0.1352    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -1.6016    1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.4341   -2.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.0950   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -0.3057    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -2.2618   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -1.4723    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -2.4503    1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    4.4243    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    3.4903   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608    3.6394    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    4.4559   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.4724    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    3.2636   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    2.2892   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977    1.1145   -1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    3.2601    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.0893    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -2.6369    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -1.5985    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -1.0426   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -2.5152   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.2302   -3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.9457   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.4379    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102    1.9829   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.6144    3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -2.9127   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -4.1473    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 47  1  0  0  0  0
  5 27  1  0  0  0  0
  5 48  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71857

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 -0.57
11 0.26
12 -0.24
13 0.27
14 0.29
15 0.27
16 0.42
17 0.71
18 0.04
19 0.69
2 -0.57
20 -0.14
21 0.3
22 0.3
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.08
3 -0.57
34 0.36
36 0.15
4 -0.53
43 0.15
44 0.15
45 0.4
46 0.15
47 0.45
48 0.45
5 -0.53
6 0.05
7 -0.9
8 -0.42
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
3 6 10 18 cation
5 6 10 12 14 18 rings
6 20 23 24 25 26 27 rings
6 8 9 12 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000118B100000005

> <PUBCHEM_MMFF94_ENERGY>
47.2549

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.016

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 15011295163638931963
12553582 1 17902803190774929849
12633257 1 18270950263599774536
128993 33 17768284492541158211
13122387 1 18050002194996313001
13140716 1 18337675200816563585
13965767 371 17771081658675011219
14251740 79 17116102208737635846
15003188 3 18200327502456484197
17492 54 14947904706319781047
18981168 100 16771855352597269023
19930381 70 18341601574108488791
20397935 3 18265630796422501292
20600515 1 18193002508836966196
23419403 2 16840755999970699666
35225 105 17612551615624374100
6287921 2 16761738883538486775

> <PUBCHEM_SHAPE_MULTIPOLES>
501.4
5.75
4.51
2.05
2.06
0.79
0.43
-0.27
-1.49
0.21
-0.38
-0.97
-0.99
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.526

> <PUBCHEM_SHAPE_VOLUME>
277.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$