52085384
  -OEChem-04262408233D

 49 51  0     0  0  0  0  0  0999 V2000
   -5.4900    0.3221   -1.9515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    2.9728   -1.2633 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835   -2.0353    0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -2.8312    1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.4355   -0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -1.9935   -0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.9081   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -2.0184    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.9026    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.1252   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.3029   -1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.7030    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    1.5577   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.8137    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.1586    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    2.0134    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    0.2004   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.4060    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.0012   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -2.2741   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.2976    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616    0.2438    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703   -0.5918   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.5052    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -1.3408   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.3001    2.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    2.3995   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -2.9981   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -1.9588    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -2.0942   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    0.2123    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    1.7031   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.7334   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989    1.0021    3.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    2.5179   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.4788   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0835   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.4524   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -3.2126   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    0.8593    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.6369   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.4662    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.9659   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    1.5561    3.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9585    2.4829    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    3.2338    3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    2.3523   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    2.9549   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.9647   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52085384

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.24
10 -0.05
11 0.58
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.14
18 0.57
19 0.14
2 -0.38
20 0.34
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.14
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.29
6 -0.73
7 -0.03
8 0.44
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 5 7 10 11 rings
6 17 21 22 23 24 25 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
031AC28800000001

> <PUBCHEM_MMFF94_ENERGY>
85.112

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18409456868754637091
10498660 4 18412266103898747130
10928967 22 13901618585387665148
11112241 14 16412350260577463705
11961588 58 17676759933796316987
12166972 35 18045486531244223274
12788726 201 18272934886599330752
13402501 40 18129366250397066904
13617811 41 18042387098592495957
14251757 17 18200860834235967027
14251764 30 13829842543456289869
14468879 13 17605286077068887897
14787075 74 18342737424937526510
14790565 3 17479733815647488665
14931854 50 18343018878412981900
14932702 115 18194697083899750116
17357779 13 17917997208641503474
17492 54 18410006633051918811
1979834 28 11891609062109344489
20511986 3 17531513365271896902
20715895 44 17612294269990548405
21033648 29 13262681391733658844
21403212 168 7853588906959687079
21623110 236 18268447861266650824
23559900 14 18199457943077406761
2838139 119 17676485004244446132
350125 39 18270106913530181469
465052 167 11167935917960733255
469060 322 17752232670768975939
6034566 193 18267035959598740345
6786 2 12130793193001529859

> <PUBCHEM_SHAPE_MULTIPOLES>
541.65
12.69
3.26
2.21
8.91
0.17
-0.74
-3.78
10.28
-0.88
-0.42
0.1
-1.26
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1126.117

> <PUBCHEM_SHAPE_VOLUME>
309.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$