71316864
  -OEChem-06042102513D

 60 62  0     1  0  0  0  0  0999 V2000
   -0.7723    5.1315   -1.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    5.5254    0.0819 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    5.8931   -0.3501 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.9021    0.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -3.7134   -1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.6833   -2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.1123   -0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.2730    1.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    1.5350    1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.5014    1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -2.7070    0.8301 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.5842   -2.2515    0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8222   -2.3517   -1.0284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2036   -1.8054   -1.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4499   -0.4296   -0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0978   -0.4344    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2514   -1.6752    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -2.3010    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -3.0607    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    0.9548    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219   -1.2728   -0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6073   -1.8626   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -2.3344   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.9351    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.0055    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -2.8787   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -2.4793    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1652   -2.9512   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.6790    1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    1.6368   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    2.9839    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    2.9417   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    3.6152   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    5.0112   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -2.8959    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -1.8083   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -2.5107   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    0.3342   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -1.0199    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -0.9095    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -1.1615   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -3.0796   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.7959    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932   -3.8454    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.2065    2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -3.4777    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -0.8259   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211   -4.2148   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.0660   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526   -0.7637   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662    2.4497    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4157   -2.2852   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -1.5889    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -3.2467   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -2.5390    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1607   -3.3758   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    1.2035    1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    1.1312   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    3.4918    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    3.4264   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 48  1  0  0  0  0
  6 14  1  0  0  0  0
  6 49  1  0  0  0  0
  7 15  1  0  0  0  0
  7 50  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  1  0  0  0  0
  9 51  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71316864

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.34
10 -0.57
11 -0.81
12 0.55
13 0.28
14 0.28
15 0.28
16 0.34
17 0.27
19 0.27
2 -0.34
20 0.66
21 0.42
22 -0.14
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 1.16
4 -0.56
48 0.4
49 0.4
5 -0.68
50 0.4
51 0.5
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.68
60 0.15
7 -0.68
8 -0.36
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 11 cation
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
3 9 10 20 anion
6 22 23 24 26 27 28 rings
6 25 29 30 31 32 33 rings
6 4 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0440358000000002

> <PUBCHEM_MMFF94_ENERGY>
91.6954

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.21

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18334582343611631078
11062273 29 17973708475379044245
11093857 51 16752683864486851040
11763715 3 18265073391383038255
12160290 23 17841693133657603691
12522641 126 17550097509054415271
12788726 201 18334574603764663331
1361 2 17985263233947732818
13690498 29 18128274306481308222
14114211 80 17476659576419201152
14347332 77 18341054004032956646
14725015 67 18338499946332607200
14840074 17 17987516081939244919
15198563 99 18411423873971223973
15439362 3 17688300605784931145
15664445 248 18265044919849056585
15961568 22 18267301109441051772
161222 619 17757842503689937259
1813 80 18342740758502730223
19311894 1 17911250420989593234
20775438 99 17695306358241573149
21641784 216 18336273391746012495
24771293 8 18127968822309683057
24771750 20 17614005518300368527
4353968 344 18340207393813453190
46194498 28 17846226566133281942
469060 322 18336557083163140921
5252454 2 17756436967273763260
5309563 4 18338508754899457153
7399639 24 18202272633068041690

> <PUBCHEM_SHAPE_MULTIPOLES>
631.82
11.83
7.48
1.75
1.3
14.74
0.38
-12.05
2.28
3.64
2.21
-1.35
-0.89
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.044

> <PUBCHEM_SHAPE_VOLUME>
351.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
