13290
  -OEChem-10091909223D

 39 39  0     0  0  0  0  0  0999 V2000
   -2.9287    3.1049    0.2049 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -0.0528    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -1.8264   -0.1191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.0244    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -0.4264   -0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.4889    0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254    1.9474    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973   -2.0825   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.4693    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.0582   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.6385   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.9944    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -3.4540   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -0.5248   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.8428    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.6954    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706   -1.0354   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    2.5202   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -1.3502   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686    1.0519    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    1.1782   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.6218   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -0.7469    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -2.5927   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -1.1907   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263   -1.3347    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    1.9795    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -2.2187    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -2.7067    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.9961    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -3.5076   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -3.6664   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -4.2487   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -1.7455    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390   -0.5311   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091   -1.5643   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    1.6916   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963    3.3384   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857    2.1991   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13290

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
278
32
274
218
249
195
75
268
224
237
5
276
69
241
204
258
99
282
180
29
177
96
199
73
179
193
86
174
277
214
254
178
247
240
23
171
248
210
222
244
81
209
217
113
103
263
264
231
108
220
184
169
106
133
45
60
229
11
53
280
129
8
273
136
131
141
267
219
70
228
93
44
49
37
170
137
172
10
1
147
14
250
203
185
98
221
112
226
84
261
251
13
92
230
117
235
54
159
52
260
164
62
58
173
65
207
196
259
176
186
242
168
223
212
68
125
134
16
91
130
146
165
191
35
153
206
139
161
100
266
43
57
4
271
105
51
239
67
39
104
257
215
24
256
110
236
157
155
265
25
233
116
55
72
132
148
74
167
64
34
77
12
18
243
216
80
26
152
227
82
20
56
269
114
149
85
36
87
48
197
270
246
33
198
121
120
262
101
97
127
41
109
30
28
19
163
31
6
192
208
183
187
42
181
150
22
272
253
7
211
175
138
154
188
190
21
279
225
232
83
200
119
202
189
63
213
245
94
126
156
182
145
61
135
160
50
95
151
46
255
40
89
66
143
107
88
27
281
59
124
128
275
166
234
162
115
38
205
90
142
140
9
201
252
194
118
15
122
111
76
79
123
102
17
3
238
47
71
78
144
158

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.33
10 0.37
11 0.28
14 0.72
15 0.72
16 0.72
17 0.28
18 0.23
2 -0.56
24 0.4
27 0.4
3 -0.87
4 -0.87
5 -0.62
6 -0.62
7 -0.62
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 18 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 8 12 13 hydrophobe
4 3 5 6 14 cation
4 4 5 7 15 cation
6 5 6 7 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000033EA00000002

> <PUBCHEM_MMFF94_ENERGY>
41.5435

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194964265372908087
11545043 162 18273491274253914184
11809386 21 18260823800411005330
12293681 160 17700399287839460593
12616971 3 17023195898989266796
12760667 363 18338517546724080635
13288520 33 18411139155972424526
14508225 48 18337379556742698229
15042514 8 18409735062639259185
17539 30 18340477954924213077
17844677 252 18411706513063568416
18927931 339 18411987978595880390
19427546 20 18334579065881716916
21236236 1 18410856555344822280
21339142 126 18340209686972067155
21426921 1 18411136930841768044
22182313 1 17916322574837990598
23402539 116 18040998432316723796
23419403 2 17345176999941896969
23557571 272 18343305859680294380
23559900 14 18343010082974587352
23622692 118 18338515347700429044
4214541 1 18410575063832125952
4409770 3 18410571778445583477
5104073 3 18343579647351484536
559249 180 18334854979255483090
573450 72 18261947467277245128
58779409 54 18411693297216953821
59755656 520 18263075527051867509
77188 2 18123750031113131781
7970288 3 18195805395641767582

> <PUBCHEM_SHAPE_MULTIPOLES>
343.51
13.73
3.59
0.76
33.23
0.52
-0.08
4.99
0.43
-8.18
0.37
-0.69
0.23
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.759

> <PUBCHEM_SHAPE_VOLUME>
213

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$