87149591
  -OEChem-08092309383D

 26 26  0     1  0  0  0  0  0999 V2000
    1.9606   -1.1562    2.0549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -0.9933    1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -1.9356   -0.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.8670    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.1192   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.1989    0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0581    0.3897   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    1.6521   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -0.3577   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3007   -0.7534   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    1.1547    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.7953    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919   -1.5863   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.5546   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    2.0392   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    0.3630   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    0.3155   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    2.2331    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    2.2804   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.2182   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -2.2279   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -2.1915   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -1.2890   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    2.2934    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.3329   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881    2.5831   -0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87149591

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.38
10 0.57
11 0.57
12 0.47
14 0.45
15 0.06
2 -0.19
3 -0.57
4 -0.57
5 -0.57
6 -0.08
7 0.06
8 0.06
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 anion
5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
15

> <PUBCHEM_CONFORMER_ID>
0531CC1700000001

> <PUBCHEM_MMFF94_ENERGY>
35.867

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 16342845681047290831
12423570 1 15313526407215548971
12654903 92 17694799418877465716
12897270 3 18130793373091853884
13299463 15 17632303379775994582
14251711 518 17900832552036571072
15775835 57 17894633608431440516
15852999 172 17628045954963371159
16945 1 18272081665396717785
17357990 137 17904766578934039337
17492 54 17548974915448489941
18522851 268 18059306412830466782
20082192 1 18268996392661139249
20361792 2 14117517597537466408
20645476 183 18263073341203586047
22802520 49 17488462979597379331
23419403 2 17184214153352785675
23557571 272 17916849305458688027
2748010 2 16319235038925137204
305870 269 17313103021139862778
353137 74 18335140950730643305
5262128 65 18200331977691113780
63268167 104 17895194342408538240
81228 2 16666880635561172594

> <PUBCHEM_SHAPE_MULTIPOLES>
284.08
4.87
2.05
1.53
0.32
0.44
-0.32
0.7
1.36
-0.09
-0.1
-0.75
-0.52
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.01

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
