5702926
  -OEChem-04252422583D

 32 33  0     0  0  0  0  0  0999 V2000
    1.6333    0.5056    0.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431   -1.3523    0.4146 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5491    0.5653   -0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -0.4710   -0.0897 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.5592   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.3836   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.4910    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    0.4617    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    1.5027    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.5353   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    0.3557   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185   -0.9620    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    1.4880    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.5500   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059    0.5185   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916   -0.7991    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -0.0588    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    0.4465    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260   -0.6638   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.5550   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.5309    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    2.3045    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.3500   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528    0.8120   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.5386    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.2840    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -1.3563   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    1.0955   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.2479    1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    0.0683    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4177    1.4373    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -1.6992   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  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
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
5702926

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.18
19 0.05
2 -0.52
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
4 0.84
5 0.42
6 -0.14
7 0.08
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
6 6 11 12 15 16 17 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0057050E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.6743

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13039183711091270522
10968037 39 18343022203039395917
11963148 33 18272927241263204127
12091667 2 17022904545635221685
12236239 1 18260829272214722560
12516196 113 17346880056878514961
12730499 353 16128660730705832030
12916748 109 17775568620216053690
13073987 5 17346039953191930402
13288520 33 18341895199790279181
13533116 47 18113894923725502610
13668630 136 18040153994201509930
13862211 1 18201996642811878367
1420 363 17561366179639150182
14251752 14 18041272189121380125
14251764 18 18412829075912346705
14251764 46 16773796991753608638
14341114 176 14764629711767789042
15183329 4 15574708093265592153
15537594 2 17774997981765251711
17492 89 18121778323296980338
18006028 8 17775282768588904521
19141452 34 16200144430469856981
19489759 90 14490190496761871645
200 152 17603303735166457636
20157964 124 16877665673739499508
20645477 70 16950557732842326914
21150785 3 17894915156433157588
21267235 1 18131357405878245420
22224240 67 15985100821402580599
22956985 138 17910117911250330814
2297311 6 17417821625461485320
23035841 295 18408604777660302747
23198884 109 16588023503093404357
23402539 116 17458061547703721765
23536379 177 17386002853990609533
23559900 14 17313669364202201169
23845131 108 15979511801666549705
29717793 49 17530967956249787590
3004659 81 18411704305038941220
34797466 226 17203335537683190948
3545911 37 17132397207573880190
4325135 7 18334576841405006134
4463277 17 18131070437443346873
5104073 3 17416974915403140842
59682541 35 17846773053297365322

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
18.23
1.18
0.97
6.75
0.2
0
-4.25
0.35
0.71
-0.23
-1.03
0.02
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
785.75

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$