69232688
  -OEChem-05062419193D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.6360   -0.6783    0.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498    2.3619   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379    0.0588   -0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    1.7858    1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.1676   -0.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4399   -0.5173   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.0891    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915   -0.5653    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.1471    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -0.7850   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -2.4494    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.5050    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    0.4167   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -1.9256   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    1.9172    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -2.8676    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    2.8119   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.3632   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -1.4795   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.0890   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.9033    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -1.3053   -0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -1.4149    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    0.1460    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -3.1873    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -2.2770   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.1850   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.0986    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -3.9267   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930    2.5844    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502    2.6744   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    3.8641   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    3.2288   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69232688

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
113
151
52
156
40
50
158
64
37
160
134
141
73
140
137
117
63
119
34
90
105
9
144
159
87
96
65
15
124
43
101
48
85
109
39
108
89
139
110
149
103
59
136
127
77
157
47
120
125
30
114
122
145
129
95
126
153
106
142
143
28
78
116
97
4
26
21
135
31
92
49
133
107
7
132
27
148
17
35
67
111
29
131
80
18
82
99
94
36
8
56
23
115
55
72
70
24
91
138
84
66
98
44
16
22
42
68
88
76
154
13
118
53
45
123
69
25
150
100
62
20
38
51
58
130
81
3
46
128
6
12
54
33
41
155
79
74
93
10
83
75
60
5
61
102
147
121
152
112
19
11
71
14
57
32
146
86
2
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 -0.15
12 0.66
13 0.42
14 -0.15
15 0.06
16 -0.15
2 -0.65
21 0.15
25 0.15
26 0.15
29 0.15
3 -0.57
33 0.5
4 -0.57
5 0.34
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0420683000000001

> <PUBCHEM_MMFF94_ENERGY>
40.8048

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18263081033204936087
12403260 363 18410281528318060482
12714826 92 12391251386629442154
14250199 8 18339638924066816255
14787075 74 18193271013118437711
15442244 35 17980198586921246130
18186145 218 18271250404525471718
20449540 30 18341610383134132305
20510252 161 18122912198546167402
20671657 1 18408885110075713182
21501502 16 18267582412392522659
21524375 3 18335138713279684786
21639500 275 18336537210170178454
221490 88 18337678490445208779
22959321 54 18337670922596210488
23402539 116 18269265918986351575
23559900 14 18266448820067540051
238 59 17829571073146998308
25 1 18336553698887367646
25610 137 18411136948718034419
2748010 2 18194134138256886230
3071541 12 18339366254068714626
474 4 18409167684036297161
53777708 50 18271525286922789179
58051976 378 18341608235038717239
6333272 397 18336825394001810850
7364860 26 18267585702290031110
74978 22 18051409565991275455
7832392 63 17980198582705114193
84936 182 18271802406823761144
9981440 41 18336818814233220474

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.74
3.17
0.82
1.04
0.11
-0.04
4.14
1.11
-1.67
-0.1
0.51
0.17
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.904

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$