5377784
-OEChem-10091916383D
34 34 0 0 0 0 0 0 0999 V2000
-1.9621 2.5219 -1.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -1.8629 -0.4832 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 3.3044 1.9932 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -0.3586 -0.7048 P 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 1.1148 -0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 -0.2276 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -1.2723 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2243 -0.8606 -1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 0.6382 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 1.4203 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8286 0.2396 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9525 -2.6181 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 1.0587 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -0.5400 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1008 0.2782 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 -3.2690 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 0.2828 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -1.3158 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -0.9046 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0300 2.3708 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5958 1.2447 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.4231 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -3.1466 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8917 -2.6502 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7601 -0.8687 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9412 0.6394 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 -0.7188 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 0.9326 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -4.3133 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 -2.7357 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 -3.2302 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 0.6013 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 -2.2370 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8809 2.6401 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5377784
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
64
17
40
20
23
18
11
70
33
9
75
73
35
39
77
12
7
56
67
49
37
66
60
19
2
59
38
51
72
55
46
53
26
32
31
36
15
25
3
79
63
24
58
34
45
16
4
54
62
52
44
14
68
47
61
57
69
6
28
78
50
29
41
30
43
65
22
27
76
21
48
42
13
10
5
74
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.01
25 0.15
3 -0.14
32 0.15
33 0.15
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 13 14 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00520EF800000001
> <PUBCHEM_MMFF94_ENERGY>
37.4048
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334574689389130851
108231 29 18270414904827479424
11370993 70 17749674077351876798
12553582 1 18131624587103880399
12788726 201 17843124692969530273
14787075 74 18268720574689133572
16945 1 18186812378193879709
1813 80 16773259356169164412
200 152 18412833494442118974
20645477 70 17916013758858940023
21061003 4 17988934387319250817
21501502 16 18188487948141878095
23402539 116 17774735181691023764
23419403 2 16741643947052156427
23558518 356 17049367333103543253
23559900 14 17976521837661178170
3286 77 17987243403081747981
34934 24 17986132737112681233
474 4 9222964672867469455
5845 1 14096366751805145232
81228 2 17127043500163306881
> <PUBCHEM_SHAPE_MULTIPOLES>
397.57
7.32
3.46
1.78
0.55
0.26
0.29
-3.34
-3.39
1.04
2.2
1.01
0.63
0.21
> <PUBCHEM_SHAPE_SELFOVERLAP>
767.528
> <PUBCHEM_SHAPE_VOLUME>
244.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$