60207686
  -OEChem-05042415013D

 57 58  0     0  0  0  0  0  0999 V2000
    0.0321    1.6654   -0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -1.7744   -1.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.2879    2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    1.6623    1.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -2.2863    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.8481    1.8343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    0.4655    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.2639    2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.7090    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    1.4430    2.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -2.0326    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -2.0184   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.0573    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    1.3665    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381    1.6568   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -2.3599   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    1.3653    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.5511   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -2.6349    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.9458   -1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    2.9727   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -2.1528   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    1.6544    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    1.9447   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -2.2205   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    3.9324   -2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.4954   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.5809   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.3884    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.6379    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    0.1248    2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.7969    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -0.4966   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    2.3645    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    1.2710    3.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283   -2.8105   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.3570    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    2.3095    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -2.4560    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    1.1454    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144    3.4599   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    2.0324   -2.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    2.1465   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    2.0862   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    3.4355   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -1.9360   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    1.6523    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    2.1624   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -2.9147    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -2.0583   -3.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372    3.4746   -3.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    4.8481   -2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    4.2111   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -2.5467   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -3.0388    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.7840    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 39  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  2  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 27  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60207686

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.3
11 0.06
12 0.57
13 0.54
14 0.09
15 0.08
16 0.12
17 -0.15
18 0.28
19 0.1
2 -0.57
20 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
28 -0.15
3 -0.57
39 0.37
4 -0.73
40 0.37
41 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
55 0.15
56 0.4
57 0.4
6 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
4 7 8 9 11 hydrophobe
6 14 15 17 20 23 24 rings
6 16 19 22 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
0396B24600000005

> <PUBCHEM_MMFF94_ENERGY>
76.8664

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18199176480969299410
12035759 4 17755863374291441588
12422481 6 18271541878888129523
12788726 201 17908719662797007205
133893 2 17314785420075754268
17357779 13 18056175093830154782
17492 54 18127401251177256847
20691752 17 18046036312590031223
238 59 17330519104771808277
3027735 51 17692003713159075380
3052486 1 18188471532877294311
35225 105 17843983634904556689
3524813 1 18124873456643739878
469060 322 18261108560647430434
5845 1 15015517211096361113
81228 2 18191842678308839018

> <PUBCHEM_SHAPE_MULTIPOLES>
543.68
5.81
4.83
2.9
1.54
0.08
0.25
0.02
0.24
-0.62
-3.01
0.86
1.62
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1122.874

> <PUBCHEM_SHAPE_VOLUME>
309.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$