53206951
  -OEChem-04262419303D

 61 64  0     0  0  0  0  0  0999 V2000
    3.0566   -0.2336    1.6385 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    1.2154    1.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.9554    2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.5866   -1.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995   -3.1151    0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.6224   -0.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -1.1773   -0.7367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9186   -1.1664   -0.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.3059   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -0.7628    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -0.8306    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.4063   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.5928   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.6812   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014   -0.7378   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480   -1.6264    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.6028    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    2.4921   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -2.0479    1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.7780    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.9357   -1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -2.0361    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -2.3042   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.8868   -1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.5235   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    3.2962    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.4553   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.3588    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -0.9007   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    4.1313    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214    4.1628    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    3.3924    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8666   -0.2399   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3001   -2.5506   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.2405   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    1.0767   -2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -0.4690   -1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -1.9787    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651   -2.7141    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -2.1267    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -0.6124   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -3.0427   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -2.2953   -2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.9074   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    3.2925    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -2.5381   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.9905   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.2727   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    0.1827   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879   -1.2927    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    4.7593    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    4.8194    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    3.6081    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    2.4263    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    4.1621   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827   -0.4247   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8717   -0.3269    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6247    0.7957   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2627   -2.7774    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3208   -2.7432   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6621   -3.2659   -0.8743 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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  7 48  1  0  0  0  0
  8 29  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53206951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 1.32
10 -0.01
11 -0.01
12 0.09
13 0.44
14 0.54
15 -0.15
16 -0.15
17 0.09
18 -0.14
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.54
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.3
28 -0.14
29 0.27
3 -0.65
30 -0.15
31 -0.15
32 0.14
33 0.27
34 0.27
37 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
48 0.37
5 -0.57
51 0.15
52 0.15
6 -0.48
7 -0.73
8 -0.81
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
6 11 12 20 21 23 24 rings
6 18 25 26 28 30 31 rings
6 9 10 15 16 17 19 rings
7 1 6 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032BDFA700000001

> <PUBCHEM_MMFF94_ENERGY>
105.1408

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 18341060704181315081
1100329 8 18337958882900341188
11115154 58 18410582794139944258
11513181 2 18050013194677278399
11578080 2 18202567259777931992
11607047 403 17485631969084636393
11828422 8 16841056506279997393
11828532 37 18264214776244982847
12166972 35 18040999561850951245
12788726 201 18336841835368722190
12977781 61 17271182912023160806
13782708 43 17418090984103404439
14068700 675 18409732837608933557
14294032 229 18124323709926877793
14464042 87 18260825986406537531
14955137 171 18339359768789611863
15001296 14 18114178704904426417
15274700 256 18410849959614901594
15297060 5 17985265167062616705
15420108 30 17266077166644989328
16090146 7 17458925746632415698
17138139 8 18259987041791677441
20775438 99 17548675831586913815
23536364 44 18335693906732900597
244849 19 17487596569331267162
24893992 56 18334574669248871411
3052486 1 18337665326454596009
4144715 1 18191588769218750691
513532 50 18126845129926346216
57527295 17 18049449441548668303
59521120 56 18200595779557993413
6287921 2 17041480514627951536
9896288 288 17766574455908404009

> <PUBCHEM_SHAPE_MULTIPOLES>
665.13
14.19
4.76
1.88
19.26
5.64
-0.42
-13.98
4.37
4.07
-1.02
-2.55
-0.23
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1429.874

> <PUBCHEM_SHAPE_VOLUME>
366.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$