5280933
  -OEChem-05082417213D

 50 49  0     0  0  0  0  0  0999 V2000
   -5.2893   -1.4106    0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    0.2709    1.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.0959    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -2.7558   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661   -1.7718    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.3387   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8970   -3.1659   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    1.0786   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566    2.5467   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -0.1148   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.1604    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -3.8881   -2.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    2.8044   -2.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.1571    2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.1878    1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    2.2294   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.2571   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.9129    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    1.9456   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.3661    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -2.7796    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -1.1966    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -2.0674   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300   -3.6451   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.1527    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -2.7000    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.4379   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.4977   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -2.2734   -2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -3.8185   -1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.9733    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425    0.8940    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.4435   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    2.4363   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    0.0723   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.0176   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097   -1.8359    3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -4.8087   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -3.2536   -3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -4.1532   -3.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    3.4904   -2.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.5071    3.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.7907    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    1.9281    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    2.4802   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.6613   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.5353   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.4766    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    2.5173   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745   -1.5930    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 50  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280933

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
96
159
137
23
60
58
83
105
149
33
110
5
97
165
133
11
51
25
121
35
118
31
120
50
45
164
73
87
145
151
101
29
115
17
124
61
125
103
4
54
152
59
70
82
144
32
136
42
30
135
52
155
44
10
63
89
19
109
167
170
90
130
95
114
93
141
111
154
132
7
168
46
28
146
98
139
123
177
171
156
75
22
9
72
119
85
148
24
76
129
49
27
43
36
80
157
143
94
163
138
140
14
78
91
162
20
41
128
84
172
56
169
69
161
3
86
158
18
127
71
21
39
160
66
68
88
150
176
12
112
113
102
77
55
173
79
142
108
116
104
122
166
34
48
99
38
65
74
26
40
174
8
53
131
57
92
126
107
64
117
134
13
67
100
153
6
175
37
81
62
15
147
47
106
2
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.06
11 -0.29
13 -0.29
14 -0.29
15 0.28
16 -0.29
17 0.28
18 -0.29
19 -0.29
2 -0.57
20 0.66
37 0.15
41 0.15
42 0.15
45 0.15
48 0.15
49 0.15
5 0.14
50 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 20 anion
5 3 4 5 7 11 hydrophobe
5 6 8 9 10 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005094A500000001

> <PUBCHEM_MMFF94_ENERGY>
7.5052

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11118852 30 18337949125092574251
12400797 245 17532908598325232104
13135754 10 15402759601572567430
14251705 54 17458889484038613753
15003188 3 17259031031924409021
15664445 248 17895489080186977885
20397935 3 17171232902706078986
20600515 1 17395846571473253590
20645477 70 17531808103524641165
21315764 371 17486747930795377591
2803657 2 17106463245583977204
35225 105 16835944816286546292
445580 8 18190731136561998047
539174 4 14830432072560073918
57307002 85 16328182237819536978
621550 5 17625557695730811111
6287921 2 18273214184149318095
6438718 38 17541676344742796708

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.91
4.51
3.3
13.95
2.84
0.39
1.34
3.79
-3.31
-4.38
-2.6
1.09
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.223

> <PUBCHEM_SHAPE_VOLUME>
247.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$