28503661
  -OEChem-04262404323D

 44 47  0     0  0  0  0  0  0999 V2000
    0.1221    0.2184   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4094    0.4084   -0.3556 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8095   -1.0204    2.2072 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4263   -1.0730    1.8872 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3608    0.2353    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    2.4770    1.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -3.5721   -0.0676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    2.0330    1.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -3.1809    1.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.0688   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    1.0001    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.3934   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    0.6012   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    1.8902    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -2.5397   -0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    1.4354   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.1311    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -1.8490    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    0.8145   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.5737   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    2.2445    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -2.7655   -2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.5328   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    1.0956   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.3027    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    0.8230   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.5753    0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.0125    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315   -0.2984    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.0086   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.8882   -3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    2.1592   -3.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    3.1853    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -4.5647   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    2.8633    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    2.8239    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168    1.3663    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -2.2199   -2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -3.8255   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -2.4177   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    1.7503   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -0.7592    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.2761   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -1.2295    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
28503661

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.28
10 0.54
11 -0.18
12 -0.18
13 -0.04
14 -0.33
15 -0.33
16 -0.15
17 0.06
18 0.06
19 0.09
2 -0.77
20 -0.15
21 0.18
22 0.18
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.18
29 0.98
3 -0.77
31 0.15
32 0.15
33 0.27
34 0.27
4 -0.9
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.9
6 0.3
7 0.3
8 -0.71
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 29 anion
5 1 13 16 19 20 rings
5 6 8 11 14 17 rings
5 7 9 12 15 18 rings
6 23 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01B2EE6D00000003

> <PUBCHEM_MMFF94_ENERGY>
46.9809

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.809

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18408884027232030874
11135609 149 17119423223970739575
11315181 36 18411414051275470292
11370993 144 18271525304424327374
11552529 35 18341043138055198518
11578080 2 18118949533049889565
12553582 1 17168129153395921192
12616971 3 17603307064188053604
12633257 1 18407761426350805452
12788726 201 17978253839215996999
13004483 165 17771062989022160623
13583140 156 17060337440161401942
13673619 4 13335032607069155197
13941219 33 17458626683885115514
13947920 75 18272920636003356951
14068700 675 18055623164894807855
14840074 17 17676210139401602410
14844126 61 18200871889366339847
14856354 85 18342178873800853892
15131766 46 16301229225923217685
15238133 3 18201164256649261992
15537594 2 17458631103675631030
15849732 13 17894630344873454525
16728300 4 17822304517322637675
16994733 274 16271093593019120545
17780758 139 18410852179348193176
20197701 30 18267590113695899061
20511986 3 18260540139074362120
20554085 129 18058166129690508241
20775438 99 16248258264966000158
21033648 29 17560538217271502781
21403212 168 17968096361999356665
23598288 3 18048908430567620071
23728640 28 18339089271606742107
25147074 1 18115316695107148212
312425 54 18410845561236087730
3383291 50 18342461469516751675
3633792 109 18264478487004439821
376196 1 16627163754125168601
484985 159 17604146029745988179
5104073 3 18335134350083425384
5486654 36 18115031921315842418
57527293 21 16986596613479027039
9953998 17 18335410280415508528
9981440 41 17560809779605853071

> <PUBCHEM_SHAPE_MULTIPOLES>
547.54
12.72
3.05
2.15
23.08
2.28
0.51
-0.69
-5.19
-4.98
-0.31
-0.49
-0.18
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1212.606

> <PUBCHEM_SHAPE_VOLUME>
291.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$