70669740
  -OEChem-04192408073D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.2997    1.0576   -0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.3600    2.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.5032   -1.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.5780    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    0.5751   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.4076    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    0.3263   -0.4163 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -1.1834    0.9021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7741    0.2165    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0391   -1.3654   -0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0047   -0.1719    0.0310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3164    1.2975    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1106   -0.2469   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    0.0028   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.1846   -1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173   -1.9454    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    0.3879    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.2810    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.1320    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    1.2978    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943   -1.2678   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678    0.1062   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.5952   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -2.2574    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.2766   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011    3.2285    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788    0.5086   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.1574   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    0.1367   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.6096   -2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70669740

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
043655AC00000001

> <PUBCHEM_MMFF94_ENERGY>
29.2872

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18411975862740875973
10922049 32 15791732983789722627
12423570 1 12702430859781073833
12654903 92 17988348386286472903
13024252 1 17749688379487204682
13549 16 17988925561213809015
14993402 34 18201431485118458527
15775835 57 16226052218918755022
16945 1 18411422808217797635
18186145 218 18260552246470956236
187816 3 18408606950575962420
20201158 50 16845573132184265158
20233049 118 18265316357587754333
20645476 183 17822581602399412526
20820808 20 17458620095041390305
22713019 99 17704355472198141687
22802520 49 18049722116042274353
228727 97 18336266743126166608
23382010 3 17823134690880763613
23402539 116 18059841844991738740
23559900 14 18409444822108836800
25 1 18040432187553687207
2748010 2 18050277369546105113
3060560 45 18057861646388895951
3250762 1 17760086611100767065
353137 74 18262514771663080353
528886 8 18059849554579471079
81228 2 18200607899354342432

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
5.28
1.64
1.53
0.76
0.65
0.18
0.23
-2.98
-0.32
0.42
0.41
-0.45
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.561

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$