164628
  -OEChem-06042102393D

 41 42  0     1  0  0  0  0  0999 V2000
   -2.9883    0.9510    0.8472 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7073   -1.4057   -0.7601 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    1.7714    0.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    4.2631   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.6905    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.1289   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3203   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.9334   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -4.1256    0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    0.6027    2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -0.4865   -1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -1.9672    0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.4506   -1.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.0622    0.1388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   -2.1149    0.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    3.1753   -0.9558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4602    2.7396    0.2313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1515    1.9542   -1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    1.3688    0.1467 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8427    2.0695   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.7983    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966   -0.7170    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157   -2.1358    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -2.8975    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -2.9089    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    3.5012   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    3.5650    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.2611   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    2.1728   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    1.7938    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    1.1953   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.7824   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7137    4.4725   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.2544    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -2.6082    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -3.6212    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -3.4646   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2574    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    2.7244    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -0.9207   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555   -2.7085    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164628

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.51
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 -0.47
15 -0.49
16 0.28
17 0.28
19 0.58
2 1.51
20 0.28
21 -0.04
22 0.69
23 -0.12
24 0.62
25 0.14
3 -0.56
33 0.4
34 0.15
35 0.37
39 0.5
4 -0.68
40 0.5
41 0.5
5 -0.55
6 -0.57
7 -0.54
8 -0.77
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 8 acceptor
1 9 acceptor
4 2 11 12 13 anion
5 3 16 17 18 19 rings
6 14 15 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002831400000001

> <PUBCHEM_MMFF94_ENERGY>
0.3455

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.103

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18336836277353947986
12596599 1 17845102778690614743
12788726 201 17488759981645769505
13004483 165 17830732058589011656
138480 1 18409448072512856380
14117953 113 17621313538187495061
14251757 17 17826762925330006285
14251757 5 17333107329527530182
14790565 3 18336836411194864124
15537594 2 18267606635749349386
17492 54 18114472248865748748
20645477 70 18115584984497719577
20775438 99 14603035986714736926
21634736 98 18341331183920136174
21673915 165 18341890762519363330
23559900 14 18338222852117166001
238 59 18189903199837144889
338550 245 18410014368667852917
392239 28 18060129930413898040
46194498 28 17822003242419857997
463206 1 18337112250567320657

> <PUBCHEM_SHAPE_MULTIPOLES>
447.66
8.26
5.02
1.17
6.21
0.08
-0.02
-3.36
0.64
-3.28
0.69
1.29
0.21
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.383

> <PUBCHEM_SHAPE_VOLUME>
264.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
