169148
  -OEChem-06042102393D

 32 31  0     1  0  0  0  0  0999 V2000
   -1.7663   -1.8496   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -1.5542    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903    1.1966   -0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.9897    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -0.3012   -0.9261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -0.3020    1.3355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.0647   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    1.1796    0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.2999   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5818    1.8974    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -1.1084   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856    0.1860    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -0.3380   -2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317   -1.3605    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    2.0720   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.5599   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.1814    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.7325    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.2155   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    2.9144    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    1.9951    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.5147   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    1.9509   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    1.0503    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -0.9048   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -2.7588   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.7306   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.9921   -2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    0.6583   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502   -1.0055    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.2394    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985   -1.6896    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169148

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.66
12 0.55
13 0.37
14 0.25
2 -0.57
22 0.4
23 0.36
24 0.36
25 0.4
26 0.5
3 -0.82
4 -0.99
5 -0.82
6 -0.7
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
3 1 2 11 anion
4 3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000294BC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.9808

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18261968396130801293
11471102 22 15984815987851121244
12382932 28 17632004351283671922
12932764 1 18113618988644816541
13296908 3 18343022224176797585
14115302 16 18041272162850351169
14350558 41 18115581544217891890
15375358 24 17845924161063220284
15775835 57 18113621174766891190
18522851 12 18041010543665562777
19107657 162 17988926681957614964
19766037 51 18195832823043515079
20279233 1 17632289073229284700
20645476 183 17894643560029102719
20645477 70 18128811031353311533
20711983 138 17774731856895804037
232386 152 18336535058639450434
23532345 88 17022902316072499886
23598291 2 17531530862773520756
5902787 121 18412537738899706488
81228 2 17701545004334802360

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
6.79
1.82
1.58
0.31
0.12
-0.57
2.36
0.44
0.77
0.37
-1.84
0.42
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.918

> <PUBCHEM_SHAPE_VOLUME>
158.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
