60479731
  -OEChem-04232410463D

 59 62  0     1  0  0  0  0  0999 V2000
   -2.2968   -3.2236    0.6855 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.9589    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    2.7531   -0.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    2.0061   -0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   -0.9361   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -1.6634   -0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.9985   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.7659   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.5251   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    2.5105   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280    1.7183   -2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.1389   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9191    0.3389    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.6701    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    0.4476    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -2.2948   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -2.8761   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.1100    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8874    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.2187    3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131   -2.7891   -0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -3.7449    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -1.7831   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.8028   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.5187   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -1.1774    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    1.4655   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -0.2306    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    1.0909   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    3.0534   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5074    1.5409    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    1.7016   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.4619    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240    1.0815   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -0.3369   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.2386   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    2.5975   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    3.5267   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    2.3461   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    1.3960   -3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603   -0.8147    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.4609   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.6107    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    0.1883    2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -3.9246   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -2.3718   -2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    1.3710    2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.9710    4.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    1.5617    4.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -4.6937    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.7637   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -2.1931    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517   -0.5935    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    4.1191   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    2.5077   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    2.9014   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1862    2.3995    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.1839    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048    0.7940   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 42  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60479731

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
12 0.44
13 -0.14
14 -0.15
15 -0.15
16 0.57
17 0.24
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.05
22 -0.11
23 0.33
24 0.05
25 -0.15
26 -0.15
27 0.08
28 -0.15
29 0.08
3 -0.36
30 0.28
31 0.28
4 -0.36
42 0.37
43 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 6 21 22 23 rings
5 7 8 9 10 11 rings
6 13 14 15 18 19 20 rings
6 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039AD8F300000001

> <PUBCHEM_MMFF94_ENERGY>
90.8239

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18337676433424224486
11049842 53 18335125493692491426
11966995 178 17417810613866958809
1200032 147 18040731263654660036
12166972 35 18051695434287539478
12596602 18 17022904583825742827
12717326 135 18128233758016605496
12788726 201 17680146566938908899
13402501 40 18272643537387142571
13726171 33 18262530319397810472
13947920 24 18269851963606988880
14114206 34 17416712205338870448
14114211 68 18270135534115945951
14114211 80 18201175298898767127
14341114 328 17023465381990045062
14347329 18 18410859897114306162
14537116 161 17346319229251348065
14931854 50 17703523120189138536
15001296 14 18043535121016089052
15238133 3 18342168990880924866
15297060 5 18341345460322966700
15403338 16 16370997486966283877
16067690 210 17748828492865107425
17921350 177 17026537202766830908
18608769 82 18198068169449932059
19053607 189 18337665330913288205
20511986 3 17531236313885076708
21033648 29 18130500941774858067
21223535 225 16414931759223807139
22393880 68 17560516317096234175
23536364 44 17416989256583602992
23559900 14 18048029680142904887
25019877 29 13312224742164209772
27425 322 17241057590211862204
3298306 158 18201145599173671459
5081480 168 16484748703636641776
508706 21 17985538098795850927
513532 50 16343691128501470450
5252454 2 18272367585601484279
7808743 9 18336269058235027462
9849439 229 18340194288807325451

> <PUBCHEM_SHAPE_MULTIPOLES>
614.24
14.42
4.06
2.86
12.62
2.76
2.75
-12.5
-4.25
1.99
-1.33
-6.16
-1.88
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1306.3

> <PUBCHEM_SHAPE_VOLUME>
345.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$