62362
  DSViewer          3D                             0

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.7741   -0.0132    0.5458 O   0  0  0  0  0  0  0  0  0  1
   -0.6988   -1.8379   -0.9469 O   0  0  0  0  0  0  0  0  0  2
    1.2281    1.1720   -1.4100 O   0  0  0  0  0  0  0  0  0  3
   -3.2661    0.6399   -0.1520 C   0  0  0  0  0  0  0  0  0  4
   -4.7174    0.8782   -0.3993 C   0  0  0  0  0  0  0  0  0  5
   -2.6484   -0.4991   -0.6683 C   0  0  0  0  0  0  0  0  0  6
   -1.2912   -0.7224   -0.4362 C   0  0  0  0  0  0  0  0  0  7
   -0.5863    0.1986    0.3064 C   0  0  0  0  0  0  0  0  0  8
   -2.5268    1.5555    0.5968 C   0  0  0  0  0  0  0  0  0  9
   -1.1697    1.3323    0.8290 C   0  0  0  0  0  0  0  0  0 10
   -5.6031    0.2781    0.6618 C   0  0  0  0  0  0  0  0  0 11
    3.0112    0.2773   -0.1039 C   0  0  0  0  0  0  0  0  0 12
    1.6155    0.5371   -0.4187 C   0  0  0  0  0  0  0  0  0 13
    3.9951    1.1864   -0.4928 C   0  0  0  0  0  0  0  0  0 14
    3.3662   -0.8813    0.5869 C   0  0  0  0  0  0  0  0  0 15
    5.3339    0.9369   -0.1911 C   0  0  0  0  0  0  0  0  0 16
    4.7049   -1.1308    0.8888 C   0  0  0  0  0  0  0  0  0 17
    5.6888   -0.2217    0.4997 C   0  0  0  0  0  0  0  0  0 18
   -0.7022   -3.0058   -0.1284 C   0  0  0  0  0  0  0  0  0 19
   -6.5080   -0.6801    0.4324 C   0  0  0  0  0  0  0  0  0 20
   -4.9143    1.9573   -0.4454 H   0  0  0  0  0  0  0  0  0 21
   -4.9883    0.4972   -1.3930 H   0  0  0  0  0  0  0  0  0 22
   -3.2197   -1.2166   -1.2524 H   0  0  0  0  0  0  0  0  0 23
   -2.9961    2.4462    1.0062 H   0  0  0  0  0  0  0  0  0 24
   -0.5947    2.0444    1.4126 H   0  0  0  0  0  0  0  0  0 25
   -5.5042    0.6661    1.6728 H   0  0  0  0  0  0  0  0  0 26
    3.7354    2.0955   -1.0293 H   0  0  0  0  0  0  0  0  0 27
    2.6236   -1.6145    0.8909 H   0  0  0  0  0  0  0  0  0 28
    6.1000    1.6449   -0.4935 H   0  0  0  0  0  0  0  0  0 29
    4.9820   -2.0344    1.4240 H   0  0  0  0  0  0  0  0  0 30
    6.7312   -0.4164    0.7342 H   0  0  0  0  0  0  0  0  0 31
   -0.1679   -2.8206    0.8089 H   0  0  0  0  0  0  0  0  0 32
   -0.1900   -3.8054   -0.6704 H   0  0  0  0  0  0  0  0  0 33
   -1.7282   -3.3251    0.0801 H   0  0  0  0  0  0  0  0  0 34
   -7.1198   -1.0632    1.2417 H   0  0  0  0  0  0  0  0  0 35
   -6.6528   -1.0975   -0.5579 H   0  0  0  0  0  0  0  0  0 36
  1  8  1  0  0  0
  1 13  1  0  0  0
  2  7  1  0  0  0
  2 19  1  0  0  0
  3 13  2  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  4  9  1  0  0  0
  5 11  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 20  2  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 12 15  1  0  0  0
 14 16  1  0  0  0
 14 27  1  0  0  0
 15 17  2  0  0  0
 15 28  1  0  0  0
 16 18  2  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62362

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.23
10 -0.15
11 -0.29
12 0.09
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.14
5 0.28
6 -0.15
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
6 12 14 15 16 17 18 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000F39A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1008

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17489041455694389872
11578080 2 17343774069774157522
12107183 9 17616811033650379536
12166972 35 18186805793935915741
12236239 1 18334012774322367808
12592029 89 18336267842754079387
12596602 18 18186238420202609345
12788726 201 17846225431660503360
12916748 109 18272094876521019236
13533116 47 17846498081033223614
13862211 1 18272083916534535303
14251764 18 18334573556013402880
15042514 8 18341612685184043927
15849732 13 18186521007654626612
1813 80 17386012707094031998
18222031 100 12612757929893621295
200 152 18186800270929219569
20645477 70 17822007558972623354
21033648 29 18338497686579331657
21236236 1 18341893060881371767
21267235 1 18409453553349932066
22224240 67 18343304782450670203
23175994 123 16008752389962681660
23402539 116 18059848476479467525
23536379 177 18040433270202275337
23559900 14 17988639736010415712
23598288 3 18053671561704232086
23622692 88 18186805802588406934
300161 21 18412536635704995432
3178227 256 18270974526676995483
34797466 226 17632303406332275652
3545911 37 18412263939451397324
4340502 62 18272090487191140958
465052 167 17967542276520629475
474229 33 18412546513992710675
5104073 3 18338792433399820826
5283173 99 11311791535609612923
542803 24 16056879134854631592
59554788 281 18340502092113149023
9709674 26 18130792269871276278

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
13.54
1.85
0.95
2.17
1.26
-0.05
-0.9
2.47
0.22
-0.13
-0.07
-0.05
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.289

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
