16042541
  -OEChem-06042102483D

 58 57  0     1  0  0  0  0  0999 V2000
    3.4123    2.9019    0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    0.6099    1.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.5296    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.4491    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    1.9459   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    2.0712   -0.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7512    0.6278    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8353   -0.5108   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.2978   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -1.0232   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -0.0288   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.6490   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.8444    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.9821   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.8541    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -2.3496   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530   -2.7210    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -2.5891   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -2.1348    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -2.2593   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.0235   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    2.5827   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    2.6043   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    1.9925   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -2.7258   -2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.2691    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.9478   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.4147   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    1.0876    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    0.4570    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8655   -0.5948   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -0.2752   -1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    1.9492   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -0.6719   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246   -1.1814   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.3972   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    3.6394   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777   -2.2264    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    2.4831   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.7943    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921   -2.0737    2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -3.0396   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066   -3.7058    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -3.5499    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -1.9407    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -3.1834    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1829   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -2.7155   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    1.0365    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    3.5585   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    2.9141    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    3.5908   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    1.0046    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.2382    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.2548   -3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -3.8115   -2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.4658   -3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -0.9765    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 51  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 26  1  0  0  0  0
  3 58  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 21  2  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16042541

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.68
10 0.28
11 -0.29
12 -0.29
13 -0.29
14 -0.29
15 0.14
16 -0.29
17 -0.29
18 -0.29
19 0.06
2 -0.68
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
26 0.66
3 -0.65
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
51 0.4
52 0.15
53 0.15
54 0.4
58 0.5
6 0.42
7 0.42
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 26 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F4CA2D00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1328

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
11186622 123 18408881871168978303
11578080 2 17346024705868151968
12467345 10 18409452470406283087
14251757 5 18413392016632885115
14931854 50 17970646095098864390
15001296 14 18337105761056235805
15064986 96 18127157246392003507
15537594 2 18335427876363867313
17909252 39 18341897415560965570
338550 245 18261117387021345996
444735 86 18266167503956822127
463206 1 18336553797297121056
469060 322 14852179484998080683
484989 97 17824004280541566410
574716 61 18340772632029316459

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
12.94
4.51
1.96
3.58
0.33
-0.08
-0.92
2.56
-0.22
0.82
-0.08
-1.6
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.477

> <PUBCHEM_SHAPE_VOLUME>
309

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
