60564578
  -OEChem-05042415583D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.6212    0.2747   -1.5507 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.6752    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -0.5175    0.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136    0.1864    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    2.3196    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    0.9511    0.9175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000   -0.1784   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    0.2721    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    1.0106   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.6641   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    0.0219    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.7722    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.2835    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -0.8820   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2112    0.0079    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.6738   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.2954    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -2.0894    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    1.1455    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2889   -1.1302   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3010   -0.6920    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -2.3509    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894    0.4636   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619   -0.0418   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.2992   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.2986    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    1.3165    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -1.2272   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2312    0.3455    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    0.9293   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    1.4902    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -1.5453    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -2.9158    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439   -1.6732   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -0.8944    1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -3.3768    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    1.3624   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0305   -0.3883   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300   -0.9097   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751    0.8433   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478   -0.2445    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60564578

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.46
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 -0.15
18 -0.15
19 0.63
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.28
24 0.28
27 0.15
28 0.15
29 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.56
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 9 rings
6 11 12 13 17 18 22 rings
6 7 8 14 15 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
039C246200000002

> <PUBCHEM_MMFF94_ENERGY>
64.9607

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17989208148391961318
10670039 82 11241962695007422463
10674148 151 16128655254707289238
10835480 77 18041553625380322229
11315181 36 18202283598631121409
11724838 91 18260830397949821798
12236239 1 17918276441739990489
12516196 113 18343863316217790721
12596602 18 17131829898212991955
14123256 10 18408886239551417558
14251764 18 18412542107087278770
14251764 46 18410012139009906186
1454969 45 18408324393330913764
14767858 380 18408889546776774452
14849402 71 17774435122180678504
15461852 350 14490480793548706202
15537594 2 18272927220167239919
15728490 51 18343301500220280951
21049683 271 18334017232599382124
21095086 128 17489588957066860710
21150785 3 17094959956954180389
21267235 1 18343865528146969021
21344244 181 17632308848150929158
21365058 27 17346881147927355214
21521721 280 18343021138114633016
21623969 137 18334298656405171915
21774942 28 13335002877379418151
22224240 67 18409165524321764706
23035841 295 17704353268821785806
23522609 53 18126876895774441561
23559900 14 17676769877078559201
23569917 315 18336268934631223778
28498 318 10231762184778625464
3009799 131 14273455881312472924
314194 84 18411418393476954451
335352 9 18335707153203266796
351380 3 18201997720938281959
4325135 7 18333731321057656270
46194498 28 17530683229750784669
5104073 3 18197772207009748137
5207 217 18259705601543593070
5758199 1 18272370875963008570
59682541 35 18410291441339853072
9862886 166 17385730218304631291

> <PUBCHEM_SHAPE_MULTIPOLES>
469.3
24.39
1.73
1.04
18.79
0.34
0.17
3.37
0.65
0.55
-0.09
-1.75
0.02
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.883

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$