54725525
  -OEChem-04252421063D

 30 31  0     0  0  0  0  0  0999 V2000
    5.5283   -0.3038   -0.7906 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8578   -0.9325   -1.5523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    0.8469    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    2.5437    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.6034    0.5907 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5497    2.4089   -1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.3729    1.1488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.3797    1.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -1.0922    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.4920    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.2261    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    0.5046   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -2.1321    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    0.3524    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.4905    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506   -0.5352   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -1.6300   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.8537   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -0.7906   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -1.7676   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975    1.3849    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    1.9211   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    1.0531    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -3.1636    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    1.3160    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -2.3294    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -2.3899   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -2.6850   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -2.6030   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341    1.5068    0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   1  -1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54725525

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.83
10 0.42
11 -0.15
12 -0.18
13 -0.15
14 0.03
15 -0.14
16 -0.17
17 -0.14
18 -0.15
19 0.54
2 -0.57
20 -0.14
21 0.71
22 0.98
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.9
6 -0.9
7 -0.46
8 -0.49
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
3 3 4 21 anion
3 5 6 22 anion
6 10 14 15 17 19 20 rings
6 9 11 12 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03430B9500000003

> <PUBCHEM_MMFF94_ENERGY>
85.0504

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.952

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18341889723205933951
12363563 72 14979958077256922226
12633257 1 16806156800238729468
12788726 201 17489315127100548801
14252887 29 11743840253251300554
14528608 73 18411135852804833975
14848178 96 18114181994759762980
15183329 4 18272368637826078847
15342168 16 17895202146221677525
15537594 2 11095897007009482528
17844677 252 18409175411025470995
17959699 21 18410293609702374681
18186145 218 17676203567716810178
18681886 176 17988918977646642274
20432913 95 11312056547543634630
21033648 144 18186795906904752654
21033648 29 16443337655254868575
21503847 285 18260832570659909112
22079108 93 17603311453560273291
22393880 68 18130510842033229926
23402655 69 18410577271276472170
23559900 14 17346306099108771130
3004659 81 18131068204123805778
3472631 163 18341332202407751189
474 4 18040434442564498368
5104073 3 18186800296356093843
543358 83 18410858720530812890
54446538 1 18409728418303577873
57724786 102 17313393378568222236
633830 44 18259703397661264347
67856867 119 18342164597139631962

> <PUBCHEM_SHAPE_MULTIPOLES>
407.57
13.01
2.53
1.12
4.08
1.14
0.14
4.73
3.01
-1.43
0.19
0.23
-0.05
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.936

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$