6857417
-OEChem-03112020513D
25 24 0 1 0 0 0 0 0999 V2000
1.4794 -1.4808 -1.2828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 -1.5777 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -1.0619 1.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.8469 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 1.7490 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 2.1144 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 1.1848 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7728 -0.5024 -0.5271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5557 -1.1268 -0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6437 0.0137 0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4726 -0.1748 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9801 0.6260 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 1.0833 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 0.3155 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -2.0279 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 0.7787 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.1174 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.1075 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 0.9465 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -1.0312 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 -2.1874 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3735 -1.7523 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -1.1976 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 2.3887 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 2.9273 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6857417
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
38
19
39
37
21
13
14
28
25
35
26
12
33
18
5
31
40
34
41
22
4
10
6
24
9
7
23
36
17
11
30
16
3
8
20
32
15
27
29
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
0068A2C900000001
> <PUBCHEM_MMFF94_ENERGY>
23.3346
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.063
> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17621032496585762369
12932764 1 18272086149537682314
13839132 238 18337681806080190524
14251711 518 18266170828430521728
15775835 57 18268999859043015408
16945 1 17632290198637297451
19973954 147 18267593420113965040
20653085 51 18056763118097717901
21922407 69 18115290293674342378
22802520 49 18056218898348864788
230 275 18125993875966461163
23235685 24 17632304487824673307
2748010 2 18269567052197024997
369184 2 17748821904237049681
5084963 1 17559669530018127903
> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
4.21
1.85
1.18
0.87
0.48
0.07
1.35
0.19
-0.15
-0.39
0.08
-0.44
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
435.395
> <PUBCHEM_SHAPE_VOLUME>
137.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$