23276238
  -OEChem-09042101463D

 44 45  0     1  0  0  0  0  0999 V2000
    3.5104   -2.8859   -0.9641 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.8343   -1.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.6586    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.9030   -0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -0.6200    0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.4651   -1.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -3.5651    1.1862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983    1.7803   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    0.3533   -0.4103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5467    1.9868   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.7931    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -2.5257    0.7457 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7127    2.1000   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.3999   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -3.1228    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.6429   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707    0.2366   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.3849    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -2.0774   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    2.0188    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.2990    2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.6116    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -1.3999   -1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    2.4988   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    2.0289    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.1327   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -1.9125    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -0.5741    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.6522   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.7955   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -3.7433    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    2.7407   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.1394    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955   -1.4522   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -1.4323    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.2601   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -3.1359    1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -4.1621    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.9840    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.5365    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -0.6968    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   -0.7882   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -0.8148   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.6906   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23276238

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.46
10 -0.18
12 0.33
13 -0.15
14 -0.3
16 0.57
17 0.66
18 -0.15
19 0.23
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.23
28 0.37
29 0.15
3 -0.65
32 0.27
33 0.15
36 0.15
37 0.36
38 0.36
39 0.15
4 -0.57
40 0.15
41 0.5
5 -0.73
6 0.03
7 -0.99
8 0.18
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 17 anion
5 6 10 11 13 14 rings
6 11 13 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01632ACE00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3001

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.047

> <PUBCHEM_SHAPE_FINGERPRINT>
11112241 14 16771793733497630472
11524674 6 17773294925070829816
11680986 33 18410580621192765867
12156800 1 15721675526268228562
12422481 6 18194091141317778762
13402501 40 18413105036008903606
14081887 123 16541279191582633928
14787075 74 18266186019508425406
16752209 62 17762329619565049839
17093844 170 18409445908218688756
17492 54 18115607945440025814
20510252 161 16249117395962782281
20691752 17 18188194460073192311
21141583 151 17982173314711830334
22182313 1 18191003639304912133
23419403 2 18056740054091917452
2748010 2 18119226412184200317
3524813 1 18340763728925881278
465052 167 17459748319263940873
469060 322 17901686877261823162
484985 159 16183351585126007182
5265222 85 17981608483884798400
90525 40 17901380413848600201

> <PUBCHEM_SHAPE_MULTIPOLES>
444.63
6.51
4.46
1.7
3.05
2.16
0.39
1.82
-1.32
-2.7
0.14
-0.99
-0.72
1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.84

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$