1517823
  -OEChem-05082422133D

 56 59  0     0  0  0  0  0  0999 V2000
   -3.4740    4.0784   -0.6730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -3.6162   -0.9381 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -2.0687   -2.4439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -2.7325   -1.3266 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.0460    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -0.7674    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   -1.5251   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    0.8177    0.3409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288    1.6923   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.4682   -0.5173 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778    0.0990   -1.3852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.0738    1.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    2.1180    0.5536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580    1.8091   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    0.8076    1.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972    1.6893   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    0.7040    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.4347    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970    2.5248   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    0.0989   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -0.2931    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407   -0.2880    1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    0.5159   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -0.7007    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -0.2813   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.6707    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404    0.8342    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412    2.0147   -2.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -0.1218   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393    0.5636    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7021   -1.0418    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743   -1.3860   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7141   -0.7007    1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816   -1.6754    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -2.4288   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    2.8142   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.6769   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.7273    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -0.0446    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    0.7198   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    2.4455   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.8265    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.2886    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072    2.8659    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.5788    2.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.0126   -3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.2192   -2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989   -0.2300   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    2.3255   -3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    2.3151   -2.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    2.5658   -2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926    0.0960   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247    1.3164    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3423   -0.9259    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379   -2.6542    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331   -1.0037    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4 35  1  0  0  0  0
  5 24  2  0  0  0  0
  6 31  1  0  0  0  0
  6 56  1  0  0  0  0
  7 31  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1517823

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.38
10 -0.62
11 -0.57
12 -0.62
13 -0.55
14 0.37
15 0.37
16 0.3
17 0.3
18 0.72
19 0.5
2 -0.34
20 0.41
21 0.09
22 0.16
23 0.37
24 0.47
25 -0.05
26 0.03
27 0.12
29 -0.15
3 -0.34
30 -0.15
31 0.71
32 -0.14
33 -0.15
34 -0.15
35 1.16
4 -0.34
44 0.37
45 0.15
48 0.15
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
56 0.5
6 -0.65
7 -0.57
8 -0.84
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 13 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 31 anion
4 8 10 12 18 cation
6 10 12 18 20 21 22 rings
6 11 20 21 24 25 26 rings
6 27 29 30 32 33 34 rings
6 8 9 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
001728FF00000002

> <PUBCHEM_MMFF94_ENERGY>
121.2499

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17203060655401736065
10952577 141 15286736047636272255
11135609 12 17203609307192614746
11181472 205 9079122189814299802
12166972 35 18040721342629093340
12988421 55 10735891569128447089
13422730 153 17240767315100480644
13690498 29 18333448721243255557
13782708 43 18201432592893142258
14068700 675 18411984693552644809
14344974 204 17559948990914576079
14856354 85 18335986445735769247
15183329 4 17313101960235812554
15320294 125 18408606981184676919
15328829 1 18040431101217384478
15348495 7 16988841717992449795
15352257 5 17917713483012453518
15461852 350 18409738331541654348
1577012 14 17313387760587468576
15799311 1 18272100387249065531
16989713 51 18411975858741074445
17686467 74 18333730247833550488
18608769 82 18060137635094674030
18681886 176 17821731620404176448
19611394 137 17346596383115815824
19841028 212 18052252089011154687
20982279 24 16486434083818057006
21623969 137 16200434675949081918
21781051 124 17060346241060815638
21792965 169 18114755926992358254
23522609 53 17899451694698569045
23569914 152 13700035175749661563
24771293 8 13469817319014752338
25223398 141 18412818075688854940
3178227 256 15769771352524168146
335352 9 16515981294277255258
335507 130 18260838067869908224
397830 11 17845922030928273288
4015057 19 16733278905643710781
4169191 19 11815898933504485025
437795 83 14707204388086306374
4918590 3 18341612659683194324
504579 68 17894909607783960141
5104073 3 13829548944071634870
54039377 194 18041006167954010995
6009941 240 17060342886311510417
6086070 43 14273726361558287788
6691757 9 10879985874609417349
6700243 42 18056790691572235173
7226269 152 9727636090352647307
9953998 17 17917994958463398449
999808 66 17346598560495519946

> <PUBCHEM_SHAPE_MULTIPOLES>
654.82
23.59
3.04
2.26
16.3
1.62
-0.84
-14.93
-0.65
-5.8
-1.4
0.09
-0.63
-4.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1411.106

> <PUBCHEM_SHAPE_VOLUME>
363.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$