60601098
  -OEChem-05102419203D

 54 56  0     0  0  0  0  0  0999 V2000
    2.4589   -1.9947    1.3732 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.7522    2.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -3.0733    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.8534   -1.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.5384    0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    1.7956   -0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.2623    0.2078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    1.6929   -0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.6407    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.6537   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733    1.9077    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.6381   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    3.0241   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -2.2009    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    4.2201   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728   -1.6491    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.9168   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8133   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -3.0807   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -2.5292   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -1.3214   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479   -0.5935    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287    0.8756   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.6605    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5807    2.2968    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193    3.0128    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.3985   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    3.0696    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.5335    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.7433    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.4806   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -0.8387   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    2.7285    0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    2.0952    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340    0.7647   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.5466   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    3.2157   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    2.9218   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.0130   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    4.5516   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    5.0679   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.0877    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -3.3532   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -3.6380   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697   -2.6998   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.7628    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7886   -1.1021   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.6810    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    1.3466    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    0.9374   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    2.2445    2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.5245    2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    2.4090   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    3.6196    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 46  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  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 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60601098

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.36
11 0.27
12 0.27
13 0.27
14 -0.01
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.65
20 -0.15
21 0.57
22 0.06
23 0.14
24 0.17
25 -0.15
26 -0.15
27 0.16
28 -0.15
3 -0.65
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
5 -0.85
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.81
7 -0.55
8 -0.62
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 7 donor
1 8 acceptor
6 14 16 17 18 19 20 rings
6 5 6 9 10 11 12 rings
6 8 24 25 26 27 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>
8

> <PUBCHEM_CONFORMER_ID>
039CB30A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.7188

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341614772321488673
10670039 82 18343584027484857422
10759866 29 18334857220901195216
10871710 139 18122909986574492063
11513181 2 18201729495466240526
12422481 6 17189505613708932394
12633257 1 18048595915540403755
12788726 201 18200312263611720973
12978246 48 18197213646660868649
13122387 1 17980762627796412473
13583140 156 17388825167474725683
13590594 115 17827636955485617706
14114211 80 17986132892105809563
14117953 113 17689991233360891821
14251757 17 17558858125091889566
14251757 5 17981898741151491476
14840074 17 18341909519221910977
14931854 50 18266740379532555877
15297060 5 17845662451510162728
15975801 100 17824562781035450700
17921350 177 17393313317740839092
17977149 70 17982189833118582348
19315092 285 16734360838386804051
19319366 153 18117269474818231770
21623110 236 18338804416712328737
21857420 4 15042950404261570887
21864079 5 18412261726979172815
23559900 14 17913485736470785335
469060 322 17241040036865322317
474144 1 18334563664218729328
5312544 6 18335423490785611260
53794403 172 18050014290121000101
5895379 119 18055915398880275490
6287921 2 17769381517762366109
7288768 16 17315916847794904008

> <PUBCHEM_SHAPE_MULTIPOLES>
542.54
9.66
5.32
1.66
2.01
2.09
-0.47
5.01
1.34
-2.32
0.85
-0.67
-0.46
-3.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1123.187

> <PUBCHEM_SHAPE_VOLUME>
309.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$