26181564
  -OEChem-05082417553D

 53 56  0     0  0  0  0  0  0999 V2000
   -0.5842    1.9910   -1.3938 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -2.9776    1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -3.1287   -1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -1.5856    1.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -0.1190    0.8003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    2.2299    1.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    1.8558   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.8053   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370    2.0338   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    2.2574   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    2.3602    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    2.7610   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.6599   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    2.6157   -1.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    1.5651   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.9794    2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018   -1.2169    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -2.6287    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677    2.3676   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    2.5810    2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -2.7051   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -1.9122   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.3469   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -2.1939    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    2.5860    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    2.6917    2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -1.8358    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.5394   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.2000   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -3.1781   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -0.8141   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    3.5964   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    0.0281    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1208   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    3.3221   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -2.4744    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -1.2968    2.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928    1.4537   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    2.2853   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    2.6644    3.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -2.4230   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -2.1438    2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0083    2.6732    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    2.8609    2.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -1.4998    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.5291   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916   -1.1622   -2.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089   -3.5287   -3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -2.1835   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -3.9064   -2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112   -1.4937   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336   -0.8477   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    0.2029   -2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 20 26  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26181564

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.08
10 0.04
11 0.23
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.34
17 0.57
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.03
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.18
29 -0.29
3 -0.36
30 0.28
31 0.14
32 0.15
33 0.37
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.55
6 -0.57
7 0.05
8 0.12
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 9 10 11 rings
6 10 11 19 20 25 26 rings
6 18 21 22 23 24 27 rings
6 7 8 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
018F7FBC00000001

> <PUBCHEM_MMFF94_ENERGY>
102.5045

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.823

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18266754638760284632
10675989 125 18120632881267900469
11513181 2 18130512933239854711
12156800 1 17632005373760169241
12788726 201 18272369823500900517
1361 2 16678907755324159597
15297060 5 17845367756697968058
16752209 62 18342458191881178732
17138139 8 18270665597810704541
20764821 26 18198924534019323894
27425 322 15141503763433690301
3027735 51 18129677386354619951
35225 105 17916047740229047921
469060 322 17392161106732628931
6287921 2 17195448482661767569
6669772 16 18045528356194667582
7226269 152 17687464976995528112

> <PUBCHEM_SHAPE_MULTIPOLES>
614.24
7.79
5.2
2.59
0.98
0.68
0.19
-3
3.55
-1
-0.5
-0.91
0.67
-3.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1327.19

> <PUBCHEM_SHAPE_VOLUME>
337.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$