71191322
  -OEChem-04262410463D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.6096   -0.0482   -1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    1.6192    1.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -1.8553    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    2.3108   -1.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.8930   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.9718    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -0.0252   -0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -1.2962   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    0.9101   -0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    0.4784    1.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1943   -0.6100    1.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2416   -0.2816    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7100    1.0616   -1.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2405   -1.4176   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.0858   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.0106   -0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.8847    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.1023    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.7252    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868    0.6285    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    1.0743   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410   -1.8491    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -2.2048   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.8250   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    2.2529    2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -2.0607    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    2.5576   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271   -1.6312   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.6711   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.9208   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232   -0.4730   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852   -2.0262   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71191322

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.57
16 0.33
2 -0.68
24 0.37
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
31 0.36
32 0.36
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 -0.99
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
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
1 8 cation
1 8 donor
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
043E4B1A00000005

> <PUBCHEM_MMFF94_ENERGY>
30.6332

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18130505331368584325
12251169 10 14261631742105230318
13024252 1 14346091827051270585
13549 16 17894910750039506271
13764800 53 11600005449098424542
14993402 34 14923944548348864350
16945 1 16588020247065023881
18186145 218 16008749155741206485
187816 3 16950282918478677111
200 152 18202844340280282006
20473742 2 17487605549727990153
20653085 51 11602816925841852120
21296965 67 17846780723649779393
21501502 16 17679011608787107346
21524375 3 16810100477411455364
22713019 99 18187363259495265359
228727 97 16732973224283424309
23402539 116 18113893844971033086
23557571 272 18261377988557393440
23559900 14 18040998492583513548
2748010 2 17171251916383879969
3286 77 18060135474520116528
347723 3 17023177223843676927
8030462 33 16587745322256370112
81228 2 18040157309610430660

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
6.47
1.75
1.36
4.28
0.33
0.41
-3.7
-1.68
-0.42
-0.01
-0.43
0.41
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.784

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$