70504679
  -OEChem-05042417393D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.9217   -3.4539    0.6705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -3.0620   -0.7751 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -2.5581    1.3202 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    2.6227   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    1.2957   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -3.5763   -0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -2.5929    1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.3620   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -1.1765    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    2.8816   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    2.2131   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.6789   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.7760    0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.5903   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -0.4932    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    1.9479   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    4.0804    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    3.4119    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    4.3455    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -2.5331    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -0.0719   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.9319    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -1.8837   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -2.6919   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    1.1310   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985    1.2946    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    1.0430   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -1.1055   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045   -0.9400    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    4.8112    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.6236    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    5.2788    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -0.2734    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -0.3314   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.7513    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -2.0798   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -4.1409   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70504679

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.34
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 1.16
21 0.42
22 -0.29
23 -0.14
24 0.71
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.5
4 -0.17
5 -0.36
6 -0.65
7 -0.57
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 24 anion
6 10 11 16 17 18 19 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433D0E700000001

> <PUBCHEM_MMFF94_ENERGY>
68.4631

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
11315621 246 17976555918753998238
114674 6 18046344407615683250
12107183 9 18270701813370544697
12293681 25 18121186952996355045
12788726 201 17906438935972167409
12969540 37 18264768951184365308
12990986 174 18337953381568850842
13583140 156 17269201953596447897
14251757 5 18119246160427736716
14659021 117 18193826060273720104
14844126 61 18048037376660950600
14863182 85 17759246588639558628
14866123 147 18267587897466790345
15422964 175 18119804970339244205
16719943 64 17761772871154059340
17492 89 18339922748528086475
17859628 70 18122349252687220625
20775530 9 18409454712511248918
21285901 2 17318147774273350261
22440779 20 15908870443736158756
23466295 7 18265060145297331768
23559900 14 18337378431297482477
23845131 108 16470075926943956201
3383291 50 18195244404493295225
3421961 26 18267868461187611249
345986 75 17773893058873990353
3737641 26 18267037204917482700
463206 1 18335707108951054842
5309563 4 18412544301430847998
56633871 153 18341906147308638683
58260988 647 18269535274594066831
613672 6 18267000826649701130
88748 71 18335988644151940991

> <PUBCHEM_SHAPE_MULTIPOLES>
448.61
10.84
6.3
1.1
10.58
2.13
-0.02
-18.14
0.04
2.12
1.12
-0.64
-0.24
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.593

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$