22328017
  -OEChem-06042102493D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.9987    1.3698    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -1.8837   -0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -1.1150    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    0.3684   -0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487    0.5055   -0.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    1.0999   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    0.2382    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    0.9100   -0.1135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    0.3960   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   -0.5208   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.4751    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.6062   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -0.2869   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    0.8685   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919    2.1531   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.8189    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    0.4819    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    1.5818   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    1.4494   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    0.1642   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -0.9703   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -1.1201    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.2414    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.5302    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.3110    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -1.9252   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -0.9920    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22328017

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.06
11 0.06
12 0.66
13 0.66
2 -0.65
25 0.4
26 0.5
27 0.5
3 -0.65
4 -0.57
5 -0.57
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 12 anion
3 3 5 13 anion
4 6 7 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0154B2D100000003

> <PUBCHEM_MMFF94_ENERGY>
10.3834

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9655579638169488494
10912923 1 18408328765871495152
11046707 91 18341328972407597927
114248 4 14490474196573858781
12815109 37 18187363229208558557
13690532 89 18187081754453400358
14123238 8 10159695798124848036
14123255 352 10375878458853661363
14251718 22 18408887373533696444
14252887 29 16559039272609647396
17834072 33 18334860541111537500
17834072 8 18260257543812404797
17834076 25 9799688208396781096
18186145 218 15357693137043223237
187816 3 15430034353435943125
200 152 17894631452373720873
20645477 70 16588298342308837074
20671657 53 18334016133240241413
20724930 69 9295292746069179797
20767249 213 10375869680240902547
20828058 21 17847065458886651172
20828058 44 18273495667340851703
22485316 2 18333729113228175045
23402539 116 18408317783260070831
26918003 58 18201997729280173121
351380 3 18336543906367519371
42 15 18201719548395646476

> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
11.54
1.29
0.81
5.75
0.22
-0.09
4.33
0.32
-0.97
-0.06
0.14
-0.16
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.129

> <PUBCHEM_SHAPE_VOLUME>
146.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
