16122514
  -OEChem-12242200543D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.9101   -0.0956    1.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    3.0015    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    2.5538   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.6707    0.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    1.0785   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.1386   -0.2922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -2.7579   -0.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -1.5615   -1.0169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    0.2892    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.7286    0.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5626   -1.3929   -0.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9234    0.3968   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390   -0.4814    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -1.2363    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.1645   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.0402   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.1622   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.5935    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.1843   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753    1.0484    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.5933   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.4618   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -1.4533    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.9443   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -2.9579    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -2.8563   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -2.5167   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -1.0203   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    1.1704   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -0.4821    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    3.9321    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16122514

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.36
11 0.33
12 0.06
13 0.57
14 0.06
15 0.66
16 0.57
17 0.57
2 -0.65
22 0.37
25 0.36
26 0.36
27 0.37
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.5
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
1 9 donor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00F6029200000001

> <PUBCHEM_MMFF94_ENERGY>
28.3746

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18336541737197492589
116883 192 18198349459547246924
12592029 89 18335422305749457115
13571099 22 18273216412804347234
14178342 30 17904749330329274890
14648413 74 18192712464973205768
14993402 34 18411703149297067098
15442244 35 18411981364404000153
15848700 24 18341889650180739244
16752209 62 18118967984286570198
17041 50 18410573989583627044
18186145 218 18410848880697310695
18511873 20 18272649056430849039
20653085 51 18262520415671931787
20671657 1 18264214771427535893
21501502 16 18197212770598167063
22094290 62 18409726296394346845
23402539 116 18200584800972257909
23557571 272 18199746960859973682
23558518 356 17829322832548355403
23559900 14 17988639731462052634
34934 24 18340203085554306382
45790113 53 18339087111090499275
58051976 100 18338516447492040839
7364860 26 18198623435458323960
74978 22 18340488979446014923
7832392 63 18265328585275003037
81228 2 18193567657908614376
93112 12 18338515360479829223
9709674 26 18195527214630237527
9939556 21 18268427013373972895

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.08
2.74
0.94
3.03
1.04
-0.13
-1.94
0.87
-1.46
0.05
-0.25
0.11
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.299

> <PUBCHEM_SHAPE_VOLUME>
177

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$