21427056
  -OEChem-04242402053D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.4400    2.3374   -0.5212 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -0.3776    0.2548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -0.6771    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -2.0877   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.1493    0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.0972    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7672    0.2562    0.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9014    1.2958   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.8827   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -0.1301    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.9704    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957   -1.4769   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.4735    1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.6503    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.7087    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    1.8894   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    0.8501   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.8386    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.5450   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.2445    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -1.1000    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.4705   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445   -2.3558   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.9571   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331   -1.8162   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21427056

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.23
11 0.66
12 0.23
15 0.36
2 -0.46
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0146F37000000001

> <PUBCHEM_MMFF94_ENERGY>
14.8797

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187091637315612516
11127187 94 18260822670507233965
11543360 7 14201400520694371235
12032990 46 18335703874961532347
12251169 10 12391511996844737920
12932764 1 17968374546640741688
13296908 3 18342735187744855408
14252887 29 18341615966285370098
14350558 41 18272094902812841662
17834074 16 18343302539913303974
19107657 162 18201153270185527110
20281407 28 18341897389806803968
20645477 70 18265607874176702519
20653085 51 12396843477035365097
20671657 53 17749387079163196860
20711985 365 18407757027977357093
20871998 22 18339080492197580536
20871999 31 18187082827968546732
21061003 4 17561077012444863824
22213442 358 18409164450326986180
22926399 37 14345800443611323630
23402539 116 18270950268359361613
23403322 49 18269839710070399446
23552423 10 17968089884392089353
23557571 272 18409445878296530864
23559900 14 18339632331956622720
2748010 2 18262782081832672845
449060 23 18410854373796971538
7364860 26 18195527223610451840
8030462 33 17240480286873571728

> <PUBCHEM_SHAPE_MULTIPOLES>
237.93
7.04
2.06
0.91
5.05
0.3
-0.1
-3.87
-0.73
-1.08
-0.48
0.55
-0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.471

> <PUBCHEM_SHAPE_VOLUME>
153

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$