20591327
  -OEChem-04252409063D

 33 33  0     1  0  0  0  0  0999 V2000
    0.9449   -0.7895   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.7366   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    2.4146    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.9247   -1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -0.7581    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4157    0.7713    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -1.1965   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -1.3959    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    1.5058   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -1.1253   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -0.6436   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.7128   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.5775    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198    1.1352    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854   -1.1551    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.2012    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    1.7124   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.1245    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    1.1637    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.0058    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -2.2906   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.7855   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -2.4867    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -1.1537    2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.0437    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    1.0999   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826    1.4458   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    2.5667   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -2.6375   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104    2.1890    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554   -1.8822    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526    0.5301    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.0823    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20591327

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 0.09
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
2 -0.57
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 3 4 17 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
013A32DF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.7464

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18271804592740340955
12251169 10 18410855421579152698
12382932 28 18342184323623637825
12633257 1 18194684761163200992
14341114 328 18187930620464054402
14787075 74 17899140687151229682
15309172 13 17846776299733497430
15375462 189 18335702792561435960
15775835 57 18342740745395704152
16945 1 18265615372988972415
17780758 139 17247484043178691570
18175812 5 18201726098115557407
20681677 274 17967245374000448970
21486144 27 16056588885581527466
22112679 90 17054148486566416735
22959321 45 18340490057783213790
23388829 49 18198057191122510159
23419403 2 15688922178498603879
23463225 33 18408888468186127268
23557571 272 16199604592400294435
23559900 14 18196659492758485886
2748010 2 17980502074269798839
44154327 71 18411989095693500596
45790113 50 18113615651840147922
537710 114 18410863199691254549
7097593 13 17754727239530299994
81228 2 17976283247979955233
84936 31 16342586020035358406
90316 7 18114744802731382501
9882013 296 18409732893158171538

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
6.71
2.27
1.32
1.56
0.77
-0.07
-0.52
2.5
0.26
-0.17
0.57
-0.35
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
669.717

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$