57161581
  -OEChem-04232414113D

 40 40  0     1  0  0  0  0  0999 V2000
    0.6216   -1.1940   -0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    0.3158    0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    2.2934   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.4358    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.6059    0.4555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1972    0.1276   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    1.3356    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -2.8385    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816    1.9234   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -3.9781   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010    3.1396    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -0.6222   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.6809   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -1.3421    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0977    1.2639   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.7590    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988    0.5440   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4002    1.1514    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    0.3754    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.7565    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -1.9061    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.4269   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.6395   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336    1.0426    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    2.1149    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -3.1795    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -2.5940   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    1.1542   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.2057   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634   -4.2688    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -4.8543   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -3.7014   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    3.9447    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    3.5161   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    2.8865    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.2464   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.3650    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    2.2803   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6038   -1.3566    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.7349    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57161581

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.09
18 0.63
2 -0.65
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
40 0.5
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
4 4 6 7 9 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0368376D00000001

> <PUBCHEM_MMFF94_ENERGY>
41.0419

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18337109080987230588
10681291 71 18409731798469317420
12363563 72 8934731040929931512
12390115 104 18269005339452784104
12788726 201 17836625793655558486
13675066 3 17969793982145623387
13955234 65 18265057937911339570
14123255 52 18339077189863387620
14251764 38 18050279267927873181
14251764 75 18341904012425640624
14341114 328 16733267953824804360
14774955 27 18409440375994941085
14790565 3 18337676441925273628
15342168 16 18411132528500237877
17834072 32 18338515369592321444
18222031 100 10953733375269615072
18785283 64 18336824183296235386
19784866 170 18334298677452454596
19784866 34 18341610443015559808
20621476 66 18265052621670416936
21756936 100 18196927984660632940
23559900 14 18193837029245952655
2916195 48 18057038224028767296
293599 30 18340488975731491288
31174 14 18120088381871237158
449060 50 18408604738741599529
5104073 3 18116441354042775017
621550 34 18187925036674273183
633830 44 18342735226447157798
6442390 28 18338520845411899214
7364860 26 18267303136534247030
76465 3 8935003672162843264
77188 2 17690843359457678398
7808743 9 18266174122992178344

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
10.93
3.7
0.86
2.18
2.62
-0.01
-12.78
-1.56
4.05
0.39
-0.01
0.01
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.649

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$