70176416
  -OEChem-04262401343D

 67 70  0     1  0  0  0  0  0999 V2000
    0.1561   -3.9460    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.5387   -0.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -3.1061    2.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.3622    1.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -0.7510   -3.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    1.1667    0.8879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    4.1986    1.5958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -2.4312    0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1253   -1.7320    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -2.1796    1.6263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1951   -3.6379    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -2.7982   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -1.5631   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -2.9398    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -1.9361   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -2.8904    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -2.3011    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.7627    0.5165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2293   -0.2862   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -0.0523    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.8162   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4186   -0.9522   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    1.2525   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -0.5159   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    2.0956    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923    0.5864   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    1.8574    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    3.2714    1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    2.7919    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    3.9649    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    2.5803   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    4.8929    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.5251   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    4.6829    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.7694    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -2.0030   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.6466    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -1.3189    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -4.4525    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -4.0268    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -3.2929   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.5197   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -3.8521    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.0762   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.8338   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -2.3959   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -2.6635   -3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.5280    2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -3.9802    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -2.6616    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -2.7661    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.6203   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.5004    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -1.0066   -4.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.0765   -3.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.3439    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -1.7991   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    1.4393    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200    2.1107   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -1.0309   -3.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9557    0.9268   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    0.9677   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    3.5215    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.6773   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    5.8080    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998    3.3577   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488    5.4255    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 48  1  0  0  0  0
  5 15  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 22 24  2  0  0  0  0
 22 57  1  0  0  0  0
 23 26  2  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70176416

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
14 0.57
15 0.27
16 0.3
18 0.2
19 -0.14
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 -0.15
27 -0.15
28 0.16
3 -0.9
30 0.31
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.73
43 0.36
48 0.37
5 -0.99
54 0.36
55 0.36
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 3 8 9 10 11 rings
6 19 21 22 23 24 26 rings
6 29 30 31 32 33 34 rings
6 7 25 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042ECEA000000002

> <PUBCHEM_MMFF94_ENERGY>
78.1878

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18339072795727833113
10721379 63 18337098016898339985
1100329 8 18194979456165890865
12788726 201 18122068598017757931
13617811 41 18127405649313965471
13757389 114 17409385974569147832
14068700 675 18126268766805819041
14114206 34 18120682174385543388
14931854 50 18190198823132766718
14932702 115 17968114013771579574
15274700 21 17534375424673845403
15439362 3 18262499469354416453
15664445 248 18270109119930198070
15775530 1 18115582790017579251
15927050 60 18194396925915444155
15968369 26 18196102264461372932
16067690 210 17908458803911049350
20642791 239 18041575658124349451
21033648 29 17691109862141699697
23559900 14 18337936944729080955
238918 7 17692263245638246544
24771750 20 18334848446873820911
3298306 158 18122054566438515425
3388396 114 18193853552692035782
3534868 343 17685488754746690119
50150288 127 15311077095336889732
508706 21 17328018188454898272
5265222 85 17468208081154450060
6608658 132 17979922609439084902

> <PUBCHEM_SHAPE_MULTIPOLES>
663.06
11.51
7.19
2.67
12.28
5.64
2.46
-1.42
11.43
-10.33
-3.83
-1.86
-1.97
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1413.873

> <PUBCHEM_SHAPE_VOLUME>
367.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$