566344
  -OEChem-04182423033D

 33 34  0     1  0  0  0  0  0999 V2000
    2.3549   -1.9879    0.5984 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.5313   -1.1440    1.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    2.7460    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649    0.7703   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581   -0.0157    1.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    1.2082   -0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    1.0122   -0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    0.0811   -0.9735 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0369   -1.2311   -0.4304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1324   -0.0750   -1.1577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5852   -1.4337   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.1158    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -0.5245   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165    1.7709    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -0.4355    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867    0.1067   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    0.2677    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.3635   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -1.9268   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.0678   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -2.1755   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -1.4244   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.1133    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -0.5167    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    1.5965    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914    1.2198   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.4811   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.1332   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -1.4303    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628    0.2025    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.5782   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    1.0884   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109    0.8748   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
566344

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.3
11 0.19
14 0.69
16 0.06
17 0.66
2 -0.5
25 0.37
26 0.37
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.3
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
4 12 13 15 16 hydrophobe
5 1 8 9 10 11 rings
5 6 7 8 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0008A44800000001

> <PUBCHEM_MMFF94_ENERGY>
26.4832

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.359

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18412541016054569031
11471102 20 18412548703914166542
12616999 72 16226056573799516518
13533116 47 17895472515162313547
13955234 65 18412266099298448682
14178342 30 17678454392573146674
14252887 29 14706929527253443478
14863182 85 8070028874445833848
15061688 2 17843113964578710752
16945 1 17986692535382721414
17834072 33 18272929449677168639
18186145 218 18334572451827266279
20645477 70 18342744000601360071
21033648 29 17821719525675816933
212847 35 18261114058199762062
21452121 103 18343576369800787648
21503847 285 18343867709921543221
22289505 5 18336544915462950501
22892500 29 18411983580886563708
23402655 69 18060143179675667156
23559900 14 17918279744327618622
3060560 45 18130794442829251238
4047638 21 18342181076348949622
474 4 18266741461874798189
495365 180 18335133206809773707
5104073 3 18333453140948707035
522135 26 18335984190107493799
5374978 207 18187361000589958745
5895379 119 17130723668549801736
633830 44 18273494581141686503
9999458 23 17240491333824992814

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
11.02
1.98
1.16
21.96
0.81
-0.24
2.42
0.09
-2.98
-0.62
-0.4
-0.1
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.023

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$