71148130
  -OEChem-04162405393D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.9138   -1.1727    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.8067    0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    2.8574    0.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071    0.9302   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -3.1456   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    1.8405    1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.9358   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -3.6059   -0.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    1.1164    0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4856    1.5780   -0.2905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5645    0.5960    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1933   -0.8395   -0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1343   -0.3630   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1984   -1.8471    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -1.9832   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.2250    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -2.3901    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    3.0745   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    1.2470    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.7135   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.6839    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -0.9609   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -0.4744   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.8238    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -1.6592   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.2540   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055    2.7583    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.8475   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.7865   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.7891   -1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485   -3.7705    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.5792    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -2.5487    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    3.9104   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    3.4763   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    2.4638   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867   -3.8325   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -3.4481   -1.3878 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 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71148130

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.57
17 0.27
18 0.06
2 -0.56
26 0.37
27 0.4
28 0.4
3 -0.68
31 0.4
37 0.36
38 0.36
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 -0.99
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
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>
18

> <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>
043DA26200000001

> <PUBCHEM_MMFF94_ENERGY>
32.9241

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122343742228271051
11578080 2 17096626744036937478
11680986 33 18410849945511557553
12839892 36 18123734611895443138
13140716 1 18410583868525606667
13380535 21 18411143575572977865
14790565 3 17331128196113498936
15042514 8 17255963897552658946
16945 1 18339365141487172393
193761 8 18410293614203005061
19591789 44 17979358882508176150
20028762 73 16831515051189981566
20510252 161 17910683385974153969
20600515 1 17981894042889286054
20905425 154 18341902934398547726
21029758 11 18053091835581859805
21029758 27 18046079154720042541
21339142 51 18048877390469804006
21501502 16 18412546535129664217
21650355 55 17976532815539453730
2334 1 18338234998200244027
23366157 5 18114181956099431590
23402539 116 17766840910983027677
23559900 14 18411692171571486258
2748010 2 18409168844162640303
350125 39 18194127304975000497
43471831 8 18193838369364926096
589210 1 18411422812433630513
59755656 215 18265336281687605687
7364860 26 18413106156467665304
81228 2 17550964593724876978

> <PUBCHEM_SHAPE_MULTIPOLES>
325.25
6.04
4.52
0.75
0.57
1.75
0.05
2.1
-0.22
-3.86
-0.37
-0.28
-0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.313

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$