71199540
  -OEChem-04182420013D

 31 31  0     1  0  0  0  0  0999 V2000
    5.7840   -1.6931    1.2121 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -0.1165    0.5000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.0641   -0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807    2.4541   -0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.3206    2.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.9720   -2.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -2.1329    0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    1.5619   -0.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -0.0701   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    1.4927    0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127    0.6970   -0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6245    0.5597    1.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5540   -0.3348    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1274   -0.2099   -1.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2824   -1.3535    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    0.4366   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.5757    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845    2.0545    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    1.3882   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.0739    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.2619   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    0.4030   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -0.8643    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721   -2.0311    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -0.9969    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    3.0471   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    1.8736    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -1.2012   -3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -2.7762    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -0.8209    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -1.4821   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71199540

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.44
10 0.28
11 0.3
12 0.28
13 0.28
14 0.56
15 0.28
16 0.57
17 0.23
2 0.27
25 0.37
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.56
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 3 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
043E6B3400000001

> <PUBCHEM_MMFF94_ENERGY>
32.3012

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17822855419596841679
10680689 15 14707493517453749726
11127187 94 13334742353120827521
11132069 177 16200162022914350669
12251169 10 17703794751242997700
12916754 54 17676202468811415078
13024252 1 17749104461598526325
13583140 156 18272075064448611512
13675066 3 18060136497508420434
16945 1 18266195936777659765
17870717 6 14490475244899541322
18186145 218 12324239515986657599
187816 3 13334726951473722279
19862831 5 11314311646519716840
200 152 17967529099212695194
20281475 54 17967251962865031874
20653085 51 11383845852233552557
20681677 274 18337109098219431922
20871999 31 11241975909993583393
22620623 9 16298925654927400823
2306618 200 17917135118315775256
23402655 69 8790891778759472130
23419403 2 18058433474277666249
23500284 214 14261352466267858754
23559900 14 18040989691547021708
27216 239 16774074059798351474
2748010 2 17342417066768340941
2838139 119 12103302451042371451
3286 77 18113338635081422196
4072396 5 17988938794535789231
5104073 3 18339913832734844816
81228 2 16127232584637768519
90316 7 18339094708666359769

> <PUBCHEM_SHAPE_MULTIPOLES>
317.35
9.2
1.96
1.66
14.98
0.12
0.53
6.52
-3.05
-0.82
-0.31
-1.34
-0.07
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.046

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$