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
$$$$