454092
  -OEChem-06042102423D

 42 41  0     0  0  0  0  0  0999 V2000
    3.2875    0.4659    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -1.5626   -0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -0.6501    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    0.7074   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316   -0.0441   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    0.0481    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -0.1163    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    0.1951   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5854   -0.1483   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.2695    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -0.1461    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1385   -0.1901   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.4522   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3768   -0.1157    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    0.5417    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.8141   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -0.5206    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -0.9268   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    0.8307   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727    0.9049    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149   -0.8483    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780    0.7517    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -1.0078    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.6558   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.1013   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258    0.7205   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6001   -1.0404   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -0.6446    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.1024    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7853   -1.0065    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    0.7537    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1633    0.6442   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1763   -1.1128   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -0.3904   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.3697   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4059   -0.9541    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3915    0.8156    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2824   -0.1527   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    0.7374   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.2824    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649    1.4373   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -2.4187   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
454092

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.06
15 0.57
16 0.36
17 0.66
2 -0.65
3 -0.57
39 0.37
4 -0.73
42 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006EDCC00000001

> <PUBCHEM_MMFF94_ENERGY>
5.8645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 9583518733945911823
11638347 137 18202567263160392807
12091667 2 18202284715580814709
13533116 47 18131350769748123911
13885169 127 18260266322694149397
14123256 10 15068621586739717966
14251764 18 17489591156068841497
14251764 46 18334013895313866331
14729087 3 14692577594303767483
155225 1 10231745701100812602
17834076 25 18342176678655742837
18006028 8 18114180839550756045
20281389 69 17703789228026228041
20621476 8 17530962484624833511
21095086 128 17967812756586868675
21150785 3 11891333154011395591
21267235 1 16950565480477889325
21315763 28 18335421283847608925
22224240 67 13254796837254419405
23035841 295 18114180843555306347
23521765 1 18413952793669906157
246663 6 17240485806196417771
28498 318 18335700525013726495
33532 11 18334855000219097435
33684 2 18410573985156725889
4325135 7 12757150173166533338
59682541 35 14405178491338822247
59755656 520 18201431506984218359
8209 1 12685090393707358085

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
28.18
0.87
0.85
28.09
0.01
0
-5.67
0.79
-0.81
0.04
-0.57
-0.1
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.536

> <PUBCHEM_SHAPE_VOLUME>
205.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
