5172669
  -OEChem-04182408553D

 34 34  0     0  0  0  0  0  0999 V2000
    4.8236    0.4164    0.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -2.5663   -0.2474 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.2060    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652   -0.2079   -0.9088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -1.9640   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.1516   -0.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    1.1646   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    2.2122    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628    0.4934   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650    2.9064    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -1.5209   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -0.4494    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    0.8371   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    1.4309   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -1.3426    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.8221    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    2.7697   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0608    1.6447   -0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    0.4137    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    2.9625   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.7438    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.1900   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.2478   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609    2.1871    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    3.6508    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8642    3.4196    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    0.3365   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137    1.3281   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -2.9080    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.5403   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.7478    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    3.3859   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.6929   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    3.2991   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5172669

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.5
12 -0.09
13 -0.15
14 -0.14
15 0.72
16 -0.11
17 0.18
2 -0.38
27 0.37
28 0.15
29 0.37
3 -0.57
30 0.37
31 0.15
4 -0.73
5 -0.43
6 -0.43
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
004EEDBD00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3155

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.091

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18260838107790748994
11615756 256 18410293622581975732
12390115 104 18189067545705238452
12633257 1 18261100829980019612
12788726 201 18270663364792272487
13257819 101 16269921655257358482
14123250 116 18410577305572907185
14123260 362 18271807900049768785
14251764 38 17987784345670737864
15196674 1 18261385715218818252
15342168 16 18268433426293175133
17357779 13 13901902284893346403
1741750 31 18341890771157017431
17834072 32 18194961838589817869
18186145 218 18186791505143561742
18785283 64 17982179916071575279
22182937 141 18335144223537849515
22849341 161 17758391881816053314
23402655 69 18411135870717835358
235170 7 16629967753773321340
23557571 272 18270402814320929271
38570 142 18116742701712085124
474 4 18187080659126009080
5048184 11 18270122297232864105
5104073 3 18260537953283817978
633830 44 18334852849004692614
8199 26 18410856572556573941

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
10.55
3.4
1.17
1.9
1
0.19
5.75
-0.1
-2.92
0.77
-0.65
0.47
-2.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.616

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$