22741571
  -OEChem-04232415173D

 43 45  0     1  0  0  0  0  0999 V2000
    2.0840   -0.7373    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -0.5146    0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -2.8663    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.7708   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.2257    1.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    1.6974   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.8781   -0.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6528    2.1125   -1.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7315    1.0547    0.7304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7297    3.4111   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    2.4099    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130    3.5963    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    1.9673   -2.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.5049    0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    0.8151    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.5792    0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7597   -2.3585   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2640   -1.2198    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.8859   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -2.7648   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2789   -2.9757    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    0.0373   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.1941   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.2948    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    3.4330    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    4.2659   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    2.5528    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    2.4159    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    4.5078    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    3.7581   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.7978   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255    1.0373   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.9669   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -3.3543    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -2.9398   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877   -0.5201    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.2753    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.6108   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3917   -0.3428   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -3.6806   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.8957   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -3.9926    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -2.3420    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 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
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22741571

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
14 0.66
15 0.66
16 -0.05
17 -0.05
18 0.38
19 0.38
2 -0.43
20 -0.05
21 -0.05
3 -0.3
34 0.1
35 0.1
4 -0.3
40 0.1
41 0.1
42 0.1
43 0.1
5 -0.57
6 -0.57
7 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
015B024300000001

> <PUBCHEM_MMFF94_ENERGY>
32.9524

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11315621 246 18122920728947764966
12107183 9 18270696311718106387
12616999 72 17317881713776093453
12969540 37 18409721889884761514
13140716 1 18271807887075170265
13533116 47 18122908896508192187
13631057 29 18339359652899594938
13955234 65 17908989051914692339
14251731 5 18412261735574531579
14863182 85 18122058964854265552
14866123 147 17981888545400063411
15042514 8 18268996384567096521
15422964 175 18340753940289231945
17859628 70 18050851314716518219
20388580 30 18335139829586111975
20645477 70 17974272529202733355
20775530 9 18410287008464754259
21452121 199 18410294735184084184
21452121 71 18340488868088134136
22849339 104 17908434558303691950
23466295 7 18196098750249436595
23559900 14 18270383989711295040
3421961 26 18269551805195201019
46194498 28 17531801501901340895
59682541 52 17909800444821823751
6433294 58 17976541937918518003
88748 71 18335987553626322027

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
8.5
5.13
1.29
2.27
0.13
-0.25
14.57
-0.64
-0.48
-0.08
-0.59
-0.65
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.971

> <PUBCHEM_SHAPE_VOLUME>
228.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$