57470306
  -OEChem-04262421013D

 44 43  0     0  0  0  0  0  0999 V2000
    6.8618   -1.3834   -0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    0.6712   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.4277    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.3597    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -0.2820    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.3603   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621    0.4722    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4898   -0.4104    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.2370    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582    0.2504   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.4991    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0429   -0.4794   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.2148    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2750    0.2554   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    0.4896    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.0591   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.4120    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    0.6073   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -1.3585   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661   -0.4961    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.4205    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.2838    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694    1.3683    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    0.4742   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.4762    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    0.6049   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -1.4284   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -0.5068    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.2491    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.3506    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    1.2834   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    0.3068   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    1.5272    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.5641   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0314   -1.4964   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1006   -0.5675    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -1.2595    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.2303    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308    1.2646   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1826   -0.2836   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2617    0.3376   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.5321    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821   -1.5845   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437    0.0754   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  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  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  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 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  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 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57470306

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.53
13 0.14
15 -0.29
16 0.15
2 -0.53
42 0.15
43 0.45
44 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 14 hydrophobe
1 2 donor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036CED6200000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5106

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.333

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17988365858346114206
11315181 36 17748829618926988049
11638347 137 10303821977702918884
12091667 2 17167579393951567857
14123256 10 17458062664057608325
14251764 18 16989129738367580139
14251764 46 18410573989446418434
14428016 248 16588028992109218573
14729087 3 10881392137375853223
155225 1 16225766324093623388
15690457 1 14333125269303068045
16120349 18 12107795124241233430
17834076 25 16845291648664891033
18006028 8 17775566442404293617
20281389 69 15213295331550253572
20621476 8 18343017783787119109
20735858 18 11167943562749169417
21095086 128 17418371407456367663
21130983 4 13551193281838475110
21150785 3 17894631456700200292
21315763 28 14333408960915420323
23035841 295 15697997444553170807
23521765 1 18342455950409130745
246663 6 16845856797325082605
28498 318 18060420200971680181
33532 11 17632577128370628606
33684 2 18334573542426874642
4325135 7 18113336414282663055
59682541 35 8070022273160052381
67123 10 18410574006626300621
8209 1 18260265252772253033

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
30.22
0.84
0.78
14.87
0.05
-0.03
-0.87
-7.33
-0.44
-0.07
-0.63
0.06
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.112

> <PUBCHEM_SHAPE_VOLUME>
202.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$