57206204
  -OEChem-04242413113D

 38 38  0     0  0  0  0  0  0999 V2000
    0.0567   -0.4578    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0235    1.0218    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -0.8856   -0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.9183   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.6144   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    1.7839   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    0.7631    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    0.8063    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8419   -0.2538   -0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -0.3650    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901   -1.2276    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -1.3423   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    0.7062    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579   -2.3772    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0857   -0.1770   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187   -1.2481   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    0.8003    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336   -0.0798   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    2.2515    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    2.7029   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    0.2881   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -0.1968    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    1.5085   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.7643   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    1.0507    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.5661   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.9970    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064   -0.4503   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -0.7222    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749   -1.6128   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -2.1788   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    1.4726    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -3.0841    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -2.0192    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -2.9218   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -2.0199   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    1.6472    1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005    1.0778    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  3  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57206204

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
94
140
16
89
116
137
28
5
107
71
41
40
70
103
76
19
113
86
63
84
139
82
66
67
130
87
46
68
35
79
74
26
39
96
50
73
126
23
31
136
58
9
124
18
90
123
43
48
104
135
6
92
77
129
75
97
51
78
142
36
10
85
14
88
32
4
102
42
13
25
30
138
128
99
64
53
20
57
2
27
38
121
55
83
80
100
132
29
34
22
45
93
112
54
134
91
33
56
111
110
131
7
95
3
15
119
72
117
108
65
141
61
109
81
106
37
115
24
52
69
125
49
101
127
114
8
44
21
118
59
12
120
47
133
17
122
11
105
62
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
11 0.14
12 -0.15
13 -0.15
15 0.09
16 -0.15
17 -0.15
18 0.63
2 -0.65
27 0.15
28 0.15
3 -0.57
31 0.15
32 0.15
36 0.15
37 0.15
38 0.5
6 0.14
7 0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
4 4 5 6 8 hydrophobe
6 10 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0368E5BC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.0246

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11719270 70 17703792500812465478
11796584 16 18131356353827770014
11809386 21 17631159961283634663
11858739 19 17917720093425506100
12166972 35 18335423495033541060
12236239 1 18411982476821583425
13167823 11 18341332284022510038
13533116 47 18411136944549583472
13914758 101 18334856078709270445
13955234 65 11671515456888137308
14251752 14 18341611490945596233
14251764 18 18342177778536752636
14347332 77 18335697192214335988
15183329 4 18343028787177015356
17834072 8 17675926504240971120
17857418 61 18343301470635102878
18335252 114 18260536836745736973
19489759 90 16917075451074577769
20281389 69 18411138056492848073
2215653 11 17749111084801905258
22896161 15 9295282842075341053
23081809 10 18343026617928607697
23402539 116 17917711322928597349
23536379 177 18411419531136788096
23559900 14 17987509471646842865
29717793 49 18343026601397396924
3004659 81 18272097097863045980
3014965 18 18187079534155859318
328311 84 17894636958748544099
345986 75 18264756681032110624
34797466 226 14634879639183487950
4072396 5 17561084696563076692
4073 2 18117280461882281482
5104073 3 17845378906311619330
5283156 175 18272651251475388463
559249 180 18343019964992240918
573450 72 18060142037778803640
59755656 215 17167857543727046130
59755656 520 17822290214944280971
6299153 45 18267872678929963889
960060 61 17968386706325750260
9965369 4 18342177743406848681
9971528 1 18187364385251723796

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
18.54
1.87
0.83
6.68
0.3
-0.01
4.81
0.46
2.94
-0.04
-0.02
0.04
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.945

> <PUBCHEM_SHAPE_VOLUME>
208.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$