5311
  -OEChem-05032418553D

 39 39  0     0  0  0  0  0  0999 V2000
   -2.2524    1.4364    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -0.0167   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998   -1.0588    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.6674   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -0.3582    1.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -0.2605   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.6907   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741    0.4835   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232   -0.0580   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -0.4488   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289    0.8618   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.2427   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7464    0.1213   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.4123   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206   -1.4514   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.8778    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -1.2005   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4166    1.1287    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    0.0895    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.7424   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -1.0554    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.4764   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    1.1846    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    1.2718   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.9864    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.5453   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614   -0.8611    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -0.9078   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.2557    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.6492   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    1.3663    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.6329   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -0.1600    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1849   -2.4613   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    1.7332    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6013   -2.0095   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670    2.1329    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980    0.2850    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -1.9715    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3 39  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
78
26
28
126
104
45
22
117
114
33
107
4
27
39
138
79
5
2
16
134
6
69
85
140
40
121
103
127
65
128
135
29
76
95
18
23
25
139
90
19
57
109
89
31
60
15
115
106
42
74
88
112
99
133
9
41
142
143
132
51
129
96
53
124
24
50
87
75
136
70
73
14
10
122
108
111
91
110
3
94
63
61
118
83
123
44
37
32
62
81
30
7
36
34
119
38
54
105
13
48
92
93
98
77
66
130
141
8
82
97
47
21
17
52
20
125
56
101
131
59
49
120
137
80
113
86
35
11
100
43
71
68
46
116
58
144
64
67
102
72
55
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.06
11 0.06
12 0.57
13 0.57
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
3 -0.44
32 0.37
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.4
4 -0.55
5 -0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 6 8 10 hydrophobe
3 7 9 11 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000014BF00000001

> <PUBCHEM_MMFF94_ENERGY>
35.8433

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846775239620172600
10299344 5 18113900463911294186
11315181 36 10664101160716122183
11524674 6 16845855715384066023
11719270 70 17989209235689087990
12091667 2 17022620880156611949
12166972 35 18113338635029539236
125118 31 17132116849146690600
13073987 5 16988291867588956506
13533116 47 17603576405570845706
13885169 127 18343022159789386857
14251764 18 18333168371004176730
14251764 46 17632296779007190646
14729087 3 17060340699941314097
14933364 13 18272653462803609009
15419008 47 17275099514275868568
15716309 27 18113899372630826999
17093844 174 17489586762718217867
20281389 69 18335137609525993220
20621476 8 17821726122312813181
20735858 18 18060699494484975102
21315763 28 18409166645012966045
22224240 67 15770056137992002740
23035841 295 18334294279363635027
23521765 1 18341896298478948308
23559900 14 18130783495511260985
246663 6 16443345356463571826
28498 318 17676482827001884374
33532 11 17895187776063322386
33684 2 18410292505895610463
4073 2 18187932853720928442
4325135 7 18407760339623502103
57583515 80 18333454257265520545
59755656 520 17894627093251525731
67123 10 18410012152981647412
8209 1 18410576192812211645

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
27.06
1.17
0.78
28.77
0.01
-0.02
4.09
-3.32
-1.42
-0.07
1.12
0.07
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.945

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$