52675164
  -OEChem-04192417453D

 49 52  0     0  0  0  0  0  0999 V2000
   -5.0860    1.8840   -2.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -1.6216   -1.5719 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0529   -0.4028    0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.7452    1.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    0.3647    0.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922   -0.2474    1.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    1.7050   -0.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   -0.8725   -0.5928 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0464    0.8291    2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    1.2429    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.0090    2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.4177   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533    1.5059    1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    0.0608    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.9732    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    0.8793   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -1.0604    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.5766   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -1.3632    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858   -0.5446   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8301   -0.7875    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -0.0667   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    1.2486   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    1.4742   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4045   -2.0231    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.5718   -1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407   -2.5302   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079   -1.8064   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    0.4519    3.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    1.8730    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.2984    0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.1767   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.0739    2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.1593    2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    0.8668   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.6043   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    2.5873    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    1.3257    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.7625   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.7277    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485   -0.7713    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -2.2423    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    2.3025   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    0.9192   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    1.9145   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510   -2.5983    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199   -0.0240   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846   -3.4912    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7145   -2.2057   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 41  1  0  0  0  0
  7 15  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
52675164

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.27
11 0.37
12 0.37
13 0.33
14 0.1
15 0.44
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.52
20 0.13
21 0.1
22 0.09
23 0.69
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.52
39 0.15
4 -0.81
40 0.15
41 0.4
42 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
6 -0.55
7 -0.66
8 0.91
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
1 7 donor
6 14 16 17 18 19 20 rings
6 21 22 25 26 27 28 rings
6 4 5 9 10 11 12 rings
6 6 7 15 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0323C25C00000003

> <PUBCHEM_MMFF94_ENERGY>
100.9315

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.04

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9295291651242837951
10319926 262 11239726344080317857
105312 117 13551193286312869329
10554248 39 15574713569950710298
10674148 151 18342457046179627985
10693767 8 18191026695713256482
11963148 33 17847056671025686966
12166972 35 18341051899435307725
13668630 136 18343867693306196278
13673619 4 17418375813591842201
13690498 29 18260822722927692525
13782708 43 17775846804873366730
14123256 34 17418374700846963978
14211702 104 17488756571004185582
14528608 73 17458344139187429896
14849402 71 13541880478650197410
15021287 119 15267337435861789361
15064986 266 17968103028036201801
15082195 135 17970358220510736340
15142383 8 10953455241946213374
15183329 4 17748823007790567139
15348495 7 11743832582075531239
15876981 60 18336837407305991517
16110190 28 11383831584684667387
16992828 155 16735506362115734829
17686467 74 17703784817833423848
17780758 139 13542464268026848915
18335252 98 17418094334984678522
18643901 69 18410293627984829399
18927931 339 17632859729177058645
2026 5 18273216374097804119
21150785 3 18186518821447720206
21307412 95 18266446789708916111
21756936 100 8934995963182038481
21792965 106 13840800233415465270
22122407 14 9006764436705837470
22288116 15 17603873325134355987
22393880 68 18041266721707140113
2303208 19 15841278068970504808
23198884 109 17168139036389923931
23522609 53 17272602622153573537
23559900 14 18189606315436069881
2748736 6 13912321287180086055
2838139 119 16805606953861425540
312425 54 12823299004722923685
3383291 50 17203324541770601823
3663271 9 11671774979347357684
3737641 26 15338294358403918165
3862424 121 18048597320744796231
393628 194 13840265862686660647
4015057 19 17822869670140834400
4330586 98 18115874177361908011
439807 62 18413389856559513491
44880568 143 18260828189641267940
4938544 92 15697736813522389971
50009960 94 17341821024235239310
504579 68 17385437713356129223
504843 32 14057011537323334593
5470011 282 18336549407877221445
636775 8 17561092401945538902
6608658 132 16805592643415446373
8863177 126 17702938283546730467
9953998 17 13110964232351658319
999808 66 17418374696789484103

> <PUBCHEM_SHAPE_MULTIPOLES>
533.71
22.78
1.98
1.83
13.14
0.48
-0.22
11.79
11.5
-2.41
0.3
-0.3
-0.53
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1160.889

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$