10243361
  -OEChem-09032119433D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.4705    0.6434    1.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    3.1941   -0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.3761    0.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.5844   -0.4850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.7831   -0.3941 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -2.5770    0.4427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -1.4498    0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.1502    0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2279    0.6470   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -0.2559   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -0.7498   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -0.5067    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.3773    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.6710    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8290   -1.2141   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7832   -1.2267    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -2.8803    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.8756    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    1.3106   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.6648   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    0.3919   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.4024   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -1.2049   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    0.4507    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -1.1124    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -2.1743   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921   -0.6056   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.7659   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -0.6950    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -3.8624    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435   -1.8738   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.5596    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    4.1749   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10243361

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.06
11 -0.33
13 0.57
14 0.66
15 0.27
16 0.08
17 0.04
2 -0.65
21 0.37
28 0.27
29 0.15
3 -0.57
30 0.15
31 0.36
32 0.36
33 0.5
4 -0.73
5 0.03
6 -0.57
7 -0.99
8 0.36
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 7 cation
1 7 donor
3 2 3 14 anion
3 5 6 17 cation
5 5 6 11 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
009C4D2100000001

> <PUBCHEM_MMFF94_ENERGY>
14.4359

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 18340208500890985563
12553582 1 18266195962457701666
12617007 42 16950282948949552861
12730499 353 18046920539229956529
13083527 12 18335412444772966304
13533116 47 18338523049257409083
13955234 65 18268148854312390801
15342816 4 18340216193504668654
15477762 27 18410012156311172623
20369508 70 18411419539900744215
20645477 70 18262232352225983891
20671657 53 18410576171743524479
20832881 197 18261393300421382195
21296965 67 18338231566104649668
221490 88 18263086681272027443
2255824 54 18268717284158934228
23526113 38 17676492760755026337
23559900 14 18265049318175129289
23598291 2 18057630765795037905
257057 1 18338234843381182156
3286 77 18334012796213825535
33824 294 18266740358099559264
3421961 26 18410571816488417785
54173680 148 17906451026626871972
57672749 33 18343293799649692528
6025842 7 18266457805418282573
7364860 26 18339921644315179689
81228 2 17831311501565015624

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
8.72
3.62
0.83
13.61
2.08
-0.1
-8.33
-0.17
-3.48
-0.16
0.18
0.1
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.388

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$