70004531
  -OEChem-04232423493D

 31 31  0     1  0  0  0  0  0999 V2000
    5.2459    0.3180   -1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -0.4999    0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    1.7309    0.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    0.8127   -0.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -1.3353   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035   -0.6030   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -0.1605   -0.1212 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437    0.5674    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    0.2852    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -1.3253    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -1.0293    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    1.3359    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2422    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.2931    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    1.0722    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.5033    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -0.1369   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.1389   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.2562    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    0.6478    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -2.1290   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -1.7316    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538   -1.0067    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -1.8776    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    2.3674    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.3188    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    1.9156    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    0.6165   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    1.1880    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    1.0400   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8526    0.4218   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70004531

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.34
17 0.66
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
3 -0.57
31 0.5
4 -0.65
5 -0.57
6 0.06
7 0.28
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
6 9 11 12 13 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
042C2F3300000001

> <PUBCHEM_MMFF94_ENERGY>
40.8821

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.66

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11746937581416324750
106641 1 9799395742271738757
11401426 45 18343017796218379411
12555020 224 18411135840073393511
12596602 18 11743842456105358879
12670543 26 18335137562006520221
13533116 47 13686310050010652180
13690532 89 18412265021630077864
13760787 19 16877941659067745355
13862211 1 18343300366295991738
1420 363 17060623304167356231
14251732 16 11239704297237422014
14251752 14 18041554741612460692
14911166 2 18410576197112356209
15048467 5 12829207771509802783
15099037 51 18410013238621890658
15242439 84 18187083966145234721
17834072 33 18341612645943334047
17834072 8 18408603664646373725
17834076 25 16515685537563445171
18222031 100 17918000468917111660
187816 3 18408887330241054331
200 152 17918274242379046897
20374829 77 18342455941291694915
20645477 70 18343867723291813374
21150785 3 17968382354469045886
21267235 1 18341619230555616163
21637258 2 15697712632144265301
22079108 93 13686286973014265590
22224240 67 7925908184712219333
23035841 295 18131070442213074243
23218964 4 18187644687021269674
23402539 116 18131632257741209049
23402655 69 18410566255138908661
23536379 177 16877661249216452330
23559900 14 18270676583931041192
293599 30 12179845000269863857
29717793 49 17560804324918551477
300161 21 13262393392886189961
3004659 81 18186803548611700114
3286 77 17275384313435621648
3545911 37 18260828194652678467
3759504 43 17385728031945160347
4340502 62 13614522956859736860
449060 50 9511461113373295480
465052 167 18131074844222230678
4990 188 18202286900690559327
542803 24 15357695288341562953
59682541 35 9222932799809366213
59755656 215 18336546019159093766

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
13.73
1.4
0.81
2.71
0.08
0.13
-2.59
4.17
-0.26
-0.1
-0.17
0.05
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.537

> <PUBCHEM_SHAPE_VOLUME>
184.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$