5318023
  -OEChem-09042102473D

 47 46  0     0  0  0  0  0  0999 V2000
    2.7447    1.0634   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.7259    0.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    2.2529    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.6922   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -1.3090   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6823    1.4612   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    2.5230    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    0.2144    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.9816    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -1.8270   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    0.0402    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.0153   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.4453    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -1.0248   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6642   -3.2981   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.5996    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    1.1104   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -2.8127   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    3.2940    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    2.2671    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.6628    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    1.6485   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -1.5846   -0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.5029   -1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    1.9523    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0580    3.5600   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.5488    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    0.6953   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    0.5184    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -1.7034    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -3.0721    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -1.7109    1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -1.3724   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.5927    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067   -2.9131   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.1106    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    2.0075   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    0.7969    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420   -2.8879   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -2.4854    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -0.8737   -1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776   -4.3305   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -3.3211   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.6084    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -2.7556    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -1.8257   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -3.5055   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318023

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
11 -0.29
12 -0.29
13 0.14
14 -0.29
16 -0.14
17 0.62
2 -0.73
36 0.15
37 0.15
38 0.37
41 0.15
44 0.15
6 0.14
7 0.14
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 donor
3 3 6 11 hydrophobe
3 4 7 12 hydrophobe
3 5 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051258700000001

> <PUBCHEM_MMFF94_ENERGY>
5.4225

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 18267867181746377256
12174731 88 18045768014373272170
12555020 224 18410281516008282317
14251751 18 18342176678318106970
14461889 52 18271796965743691184
14866123 147 18341619231257086939
15322534 239 18186803573543299755
15728490 51 18410855478389543660
20403669 9 18199194069524833047
20621476 21 17987526922811058190
20621476 30 18408887347315707635
20621476 51 18199183087030161191
20843269 155 18269551809569464879
23559900 14 18341603863268814985
25122255 55 18271816674646940062
312425 54 18202562856460650753
316301 35 18341046410514173696
3246872 21 18337665412175041954
338550 245 18334299764142620590
4283 87 18187638094193853251
5104073 3 18060142058974722001
5365585 94 17970353831016931467
559249 180 18334857169900054009
56633871 153 18052546753621435075
6437827 68 18411699859457626367
8863177 126 18343017792350777520

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
15.3
4.06
0.91
10.48
2.1
0.02
9.9
-0.46
-3.95
0.06
0.72
0.08
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.557

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$