53377443
  -OEChem-04182420433D

 39 42  0     0  0  0  0  0  0999 V2000
    2.1820    1.7547   -1.2512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    2.5553   -0.3609 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    2.5953   -2.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.7016   -0.7493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0198   -0.7792    2.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008    0.1629   -1.5543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -0.3744    1.6036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9531   -1.3067   -0.7964 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323   -1.5864    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.9109   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.2185    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.4554    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -0.9337   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.6306    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.7615    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247   -1.2796   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    2.2786    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -2.9995    0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.3239   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.0746    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.0289   -1.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    2.5160    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -0.1739   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -0.6512   -1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1750    2.9304    2.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    2.9941    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    0.0990   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -3.1736    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -0.7800   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780   -0.0444    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -3.8147    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -2.6147   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    0.2960    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.3962   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    2.3970    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    0.1196   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -0.7284   -2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    3.1678    3.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230    3.2749    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377443

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.5
10 0.2
11 0.36
12 0.12
13 0.18
14 -0.15
15 0.63
16 -0.15
17 -0.02
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.11
27 0.42
28 0.15
29 0.15
3 -0.65
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
5 -0.57
6 -0.76
7 -0.55
8 -0.63
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 2 17 22 25 26 rings
6 12 13 20 21 23 24 rings
6 7 8 11 12 13 15 rings
6 9 10 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
032E79A300000001

> <PUBCHEM_MMFF94_ENERGY>
71.0796

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17251221617459558477
11578080 2 17701797939163731880
1200032 147 14421215749193358415
12156800 1 16666228337519201368
12422481 6 17550986622770550593
12788726 201 18199478661861764740
13134695 92 18341885294746355820
14251757 17 17675926482291303039
1813 80 17988636364023530775
20600515 1 17969759930895893282
20626108 58 17489012855865582815
20905425 154 18343869917598472300
22112679 90 17916885537686687419
229495 10 17827951694346226075
23419403 2 17977628036441997596
23557571 272 17702100266248757762
238 59 18053671561772335549
27425 322 14833044425998317753
35225 105 16971067837145121562
57527585 103 17319332746527990091
5895379 119 16916521267413320737
6438718 38 17837794234685128882
70251023 43 18199483090269005078
7471813 234 18341607067023637006
81228 2 17904767674235251642

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
7.01
3.84
2.09
5.57
2.56
-0.12
-4.38
2.66
-3.19
-0.89
0.17
0.71
-1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.057

> <PUBCHEM_SHAPE_VOLUME>
278.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$