164795
  -OEChem-06042102393D

 27 26  0     1  0  0  0  0  0999 V2000
   -3.3614   -1.6014   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.2887    0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.4703    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    1.7736   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.3017   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.3088    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -0.4279    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    0.3585   -0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1400    0.2413   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.2982    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    0.1428   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    1.3524    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.2931   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.2792    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -1.3732   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.4741   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -0.4335    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    0.2988   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    1.2822    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    0.2498   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -1.4431    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.8685    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    2.1920   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -0.4027    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    1.1813    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    0.1136   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056   -1.9957   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164795

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
11 0.27
2 -0.57
21 0.36
22 0.36
23 0.36
27 0.5
3 -0.9
4 -0.99
8 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
000283BB00000002

> <PUBCHEM_MMFF94_ENERGY>
3.3629

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11167941364073768054
12932764 1 17417231174578954734
14123238 8 18260548931325590918
17834072 33 18260269685558369388
18342897 14 17346599668649823560
190213 19 16515686637112002610
1986462 14 18411138004957989252
20719005 15 18260829293942708106
20828058 21 18411982447358010774
20828058 44 18272651259627707086
22485316 2 18409726244823279150
23380061 127 18409444765372259732
23402539 116 18335133202445981318
42788 4 18412545414348889280

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
10.27
1.1
0.67
9.76
0.13
0
-0.8
0.47
-1.06
-0.07
-0.09
-0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.002

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
