53248044
  -OEChem-08092309383D

 39 40  0     1  0  0  0  0  0999 V2000
   -4.1646    0.2158   -0.3168 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    2.9652   -0.4567 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    3.6062    0.0511 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -0.4828   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    1.6213   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291    0.0934    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223   -0.8376   -1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -1.5179    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -0.6991    1.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -2.8984   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.5964    0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    1.3234   -1.2366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    0.6350   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3332    1.7710    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -0.5882    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    2.3146    1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -2.9424    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.6724   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.5920    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -2.6954   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564    2.1486   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    1.9239    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    0.7786    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    0.2202   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219   -0.0946   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.9492   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076    2.5986    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    1.4114    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    3.1274    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356    1.5365    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.8228    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -3.4690    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -4.5788    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -3.9302   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743    1.7701   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    2.6070    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.5659    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -0.4288   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -0.9946   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 35  1  0  0  0  0
  8 15  2  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53248044

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.38
10 -0.57
11 -0.08
12 -0.62
13 0.17
15 0.66
16 0.23
17 0.06
18 0.06
19 0.57
2 -0.23
20 0.57
21 0.41
22 -0.15
23 -0.15
24 0.16
25 -0.15
3 -0.1
35 0.5
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.19
5 -0.68
6 -0.65
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 6 7 anion
4 2 3 14 16 hydrophobe
5 11 17 18 19 20 rings
6 12 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032C802C00000001

> <PUBCHEM_MMFF94_ENERGY>
34.7195

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16589706734461355702
12035759 4 18343582923910422657
12592029 89 18187933910414609201
12633257 1 14996551950004122880
13140716 1 18194133025707512569
17980427 23 17909812254836713426
19591789 44 18050572043121054715
19930381 70 18413394232561203292
20905425 154 18120663422558192084
21524375 3 18336272318215269294
21857420 4 15976885429022438878
22113638 7 18338514274048594076
23559900 14 18121773929292105523
2818148 4 17836104285371421508
3060560 45 18410851083857323472
3298306 158 18335135406181130381
35225 105 17683271387605961854
484989 97 17975412735392723831
57091435 65 18339079268253135966
59755656 215 18335424504719289526
6287921 2 17985827034188452243
7364860 26 18337675191952120706
7832392 63 18266455593768613650
81228 2 16610253759854057217

> <PUBCHEM_SHAPE_MULTIPOLES>
474.99
7.64
4.48
1.4
5.26
1.04
0.01
-2.68
-1.08
-2.35
0.03
-0.05
0.44
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
951.607

> <PUBCHEM_SHAPE_VOLUME>
281.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
