67512896
  -OEChem-04262417023D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.4502   -0.3552   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    1.0021   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    1.5803   -0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224   -2.3405   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.2774    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -2.5210   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.7208    1.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100    2.7831    0.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -0.6616    0.0949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6576    0.5459   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8275   -0.5551    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.9320   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.9552    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.6945   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.6574    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.4486    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.0508   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -1.0924    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    0.1573   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.8336   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.8820    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097    0.2701   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -2.4278    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    2.0020   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    1.2086   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9931   -1.7884    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    0.4333   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -3.1538   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.0077    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    3.4106   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    2.7102   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    3.4112   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67512896

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.34
11 0.09
12 0.66
13 0.63
14 0.08
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.28
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.5
29 0.5
3 -0.36
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 4 6 12 anion
3 5 8 15 anion
6 11 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
04062A4000000004

> <PUBCHEM_MMFF94_ENERGY>
50.5835

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336536158293944834
10382601 240 17616831936960790449
11132069 177 18335973178412532096
12173636 292 18201714020751741519
12491281 212 18411141311966743090
12596599 1 18412268315669553612
13140716 1 18261669277734290186
13583140 156 14418405655213120980
14178342 30 18340190952113647842
14250199 8 18116712022259172278
15442244 35 18409446969091162266
16752209 62 18128796647650476287
16945 1 18271237223444907200
17492 89 18411699928415077686
18186145 218 18261394399869667138
18219364 16 17821446828900160701
20261772 1 18337965497186380976
21197605 99 17398109353598592149
21634736 98 18337389473653054524
22112679 90 18117534302633585226
2334 1 18260263071007942458
23419403 2 15458645935002424279
23557571 272 17843382227550125819
23559900 14 17560516206497911130
23598288 3 18270686497163992135
23598291 2 18337666430266530514
2748010 2 16966026533788413930
312423 11 18264502834757127150
6992083 37 18338518538623746396
7471813 234 18055619862001094820
74978 22 18413101771163780748
7832392 63 18409728430977353144
90525 40 18343300362059144423

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
6.97
2.91
1.24
3.65
0.69
0.16
-0.22
0.15
-1.56
-0.47
-0.87
-0.02
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.479

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$