26105
  -OEChem-09272321013D

 25 25  0     1  0  0  0  0  0999 V2000
    1.1824   -2.0905    1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.7071   -0.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.5645    0.0090 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1889    1.9240    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.6625   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -0.1479    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    1.6502    0.1962 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5627   -0.5141   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.7559    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8992   -0.6042    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.3161   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -1.8213   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481   -1.4799   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    0.9144   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -1.2650   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.4637   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260   -0.0733    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.3529   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -0.7697    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -2.7570   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -2.2246    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -2.1254   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.9317   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.2113   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    0.8070    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
26105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
15
53
77
58
20
70
54
75
73
56
41
74
78
18
76
46
84
79
59
23
24
31
12
6
22
42
1
44
60
14
49
43
66
48
36
62
51
82
57
7
67
30
10
39
17
8
32
40
38
19
11
61
65
2
37
50
55
52
64
34
45
83
9
21
69
81
72
68
35
4
47
63
80
16
13
3
28
25
33
71
27
29
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.27
12 -0.3
13 0.08
14 0.28
2 -0.56
20 0.15
21 0.4
22 0.15
3 -0.52
4 -0.52
5 0.05
6 -0.57
7 0.96
8 0.26
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 5 6 7 11 cation
5 5 6 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000065F900000005

> <PUBCHEM_MMFF94_ENERGY>
28.255

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 17974013052304740651
12186901 62 18272944799383687508
12346645 44 18333731325658760218
12932764 1 17418082235487052558
14648413 74 17981895133410591718
15490181 8 17622724220058657157
15669948 3 18342448249026704710
15775835 57 18337398145218554512
16945 1 18341316873168259483
20871998 184 18202565090170594391
22802520 49 17559129674372778974
22959321 54 18190465059576144364
23236772 104 18260550021683048211
23402539 116 18339635759119030926
23557571 272 17988375844207575108
25610 137 18334579091535404354
2748010 2 17982177725452865055
3312278 4 18334011730935556027
353137 74 18408601474366046520
53812653 8 18409448094119639618

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
5.9
2.27
0.79
5.93
0.96
0.02
0.75
-0.87
-1.35
0.3
0.22
-0.18
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.617

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$