23654841
  -OEChem-04262418293D

 51 51  0     1  0  0  0  0  0999 V2000
   -1.0018   -1.5798   -2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    3.6349   -2.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    1.5561   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -1.5521    0.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9262   -0.4439    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -1.7534    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -1.2066   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -1.5147   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341   -1.8267    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2601   -1.1807   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.9233    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935   -0.3396   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.0846    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.7558   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    0.5390    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    3.0301    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    1.6731    1.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -2.2445   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -2.5767    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    3.1216    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    2.1734   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106    2.0164    0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    2.3911   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859   -2.4925    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -0.7513    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.3488    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -1.0058   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   -2.0436    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -2.0545   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.9625   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.0972    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7506   -0.1129   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    1.3464    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -2.2463    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -2.6068   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -3.7948   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.3354   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.2984    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869    3.3466    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    3.7513    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    1.2881    2.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -2.1019   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.7456    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.9060    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    4.1559    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.2917   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217    1.1298   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    2.6261    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484    2.2590    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729    2.2980   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    3.7727   -2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  2  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23654841

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
40
59
102
105
158
233
258
50
41
66
21
144
129
171
135
20
259
4
18
24
152
130
262
253
218
15
247
48
246
77
107
26
82
173
124
207
178
98
33
168
255
52
159
36
29
147
142
85
83
161
121
126
251
191
237
78
169
136
94
120
148
149
35
128
154
106
244
108
153
9
118
226
243
252
174
75
133
7
217
160
96
86
42
122
232
242
110
80
220
165
166
200
5
140
167
272
58
64
125
187
138
214
68
203
76
84
205
22
180
208
195
273
93
172
163
73
192
23
229
143
123
17
241
81
249
12
170
177
6
119
198
109
206
176
231
72
104
239
3
224
46
202
162
70
179
101
131
111
19
146
264
240
88
181
248
2
204
10
234
115
95
37
197
137
225
56
87
90
270
199
267
97
27
228
141
266
32
183
55
175
188
260
28
53
155
189
145
47
184
11
193
265
16
25
112
238
71
54
60
227
230
164
45
38
113
51
92
63
132
134
236
62
150
14
261
67
100
182
151
257
49
212
103
157
89
256
245
91
127
30
196
211
44
8
222
190
186
156
201
31
74
57
114
99
117
39
216
213
219
223
79
61
254
13
235
209
215
185
194
263
210
221
65
139
269
43
116
271
250
69
268

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.14
11 -0.29
13 -0.15
14 0.14
16 0.14
17 -0.29
18 -0.15
19 -0.29
2 -0.65
21 0.06
23 0.66
27 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
4 0.28
41 0.15
42 0.15
43 0.15
5 0.14
51 0.5
6 -0.12
7 -0.29
8 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
3 2 3 23 anion
4 16 17 20 21 hydrophobe
5 4 6 7 8 10 rings
5 9 12 14 15 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0168F1B900000001

> <PUBCHEM_MMFF94_ENERGY>
19.3741

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18337125510054451918
10871710 139 18272656744137375146
11045515 52 18409158901403540535
14142880 1 18197216941048159395
17980427 23 18058744511693149131
18785283 64 17754472466275337411
19930381 70 17693658533819632938
21623110 236 18412546496322140456
21795232 40 17689134030992880756
23352939 185 18341033173852300431
25265897 201 17057277580747373078
469060 322 18260271858474308336

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
7.84
4.59
1.93
10.89
2.69
-0.51
-2.39
1.34
1.12
-0.45
-1.89
1.09
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
904.363

> <PUBCHEM_SHAPE_VOLUME>
269.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$