146149773
  -OEChem-06142410133D

 50 52  0     1  0  0  0  0  0999 V2000
    3.3990    2.3820    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.3174    2.4380 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    0.2485   -1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    0.2898   -0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891   -0.9941    0.8052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.4067    1.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    2.5070   -0.0159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    2.3847   -0.9006 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.0940    0.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6671   -1.0019    1.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0146   -1.7400   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -1.5173    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.1281   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    1.1725    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    0.6637   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -0.4400    1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    0.0318    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.1540   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.6080    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -0.0703   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    0.1798   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591   -0.2422   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -0.3793   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0283   -1.1719   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409   -1.9323   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -1.6689   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.5314    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -2.8107   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -1.6752   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263   -2.6106    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.2660    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.1310   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1292   -1.7445   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.7942    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    0.4521   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.7443   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.8110   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    0.7982   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -0.1564    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    1.4077    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.2514   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -1.1544   -2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -0.7051   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3104    0.6182   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380    0.6417    0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -0.7165    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -0.1024   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961   -0.0391   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -1.4679   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729   -2.6069   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149773

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
12 0.3
13 0.3
14 0.69
15 0.3
16 0.57
17 0.06
18 0.23
19 0.09
2 -0.57
20 0.28
21 0.09
22 0.2
23 0.28
24 -0.2
25 -0.18
3 -0.56
34 0.37
4 -0.66
5 -0.66
50 0.18
6 -0.73
7 -0.21
8 -0.21
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 6 donor
5 4 6 9 10 14 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B6118D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.5858

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18186523176597877932
10928967 22 15553867928788299653
11089746 13 17821736039571608860
11315621 246 18343016740268738159
11796584 16 12103571823143827344
12166972 35 17989490735744570496
12596602 18 14562538391924384001
12633257 1 16008740347196247288
13673619 4 17561361812485702203
14251751 18 12607403256674211416
14528608 73 18260825990981151153
14767858 380 18040712593848568687
14931854 50 17967814929323466485
15003188 100 18339361967485793916
15142383 8 12319465367937756387
15238133 3 18040991805298718272
15301273 46 12396298150002665890
15961568 22 17458349606522770181
17134984 74 17704078378584504230
1813 80 14405179595424707225
20157964 124 15791724196851254235
20511986 3 15068616137027548123
20567600 254 16443066114236865195
20775530 9 12894254802374693300
21150785 3 18413111666731507718
21315763 191 14764627534404148685
21315763 76 16660371384874552429
21403212 168 15719389560332392950
22950370 63 15051727621313578577
249057 25 17823122463499431281
2838139 119 18187092741180567756
3009799 131 18201726124866367352
3178227 256 14836409141837621070
34797466 226 18059854021556598313
4098825 35 17489592268128261592
4325135 7 18408324393752835727
439807 62 16630532834278090223
46194498 28 17703794721405664988
463206 1 13829839214904381220
474 4 17313105241516570657
484989 97 17488745712794429543
497634 4 18202002102264171625
504579 68 18187078456208927615
54039377 194 15482680078090811132
7808743 9 17386019372556396072

> <PUBCHEM_SHAPE_MULTIPOLES>
471.98
18.47
1.98
1.9
15.01
0.73
-0.57
-4.26
11.72
2
0.34
-1.71
-0.22
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.399

> <PUBCHEM_SHAPE_VOLUME>
271.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
