20984
-OEChem-09032120293D
23 22 0 0 0 0 0 0 0999 V2000
2.3159 -1.3503 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -0.2578 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -0.1057 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 -1.3804 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 0.8003 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -0.4346 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.8216 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 2.1069 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 0.7795 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 -0.5936 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 -0.3859 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2429 -1.3626 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7504 -0.4243 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 0.8950 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9889 1.7149 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1122 2.9858 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 2.1959 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 2.1503 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 1.5801 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 -0.1742 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 0.9243 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2488 -1.4491 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 -1.0499 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20984
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
14
12
5
9
15
6
10
7
3
16
13
4
8
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.66
11 0.66
2 -0.65
22 0.5
23 0.5
3 -0.57
4 -0.57
6 0.06
7 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 10 anion
3 2 4 11 anion
3 5 8 9 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
000051F800000002
> <PUBCHEM_MMFF94_ENERGY>
20.8558
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.641
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17489294283281089690
12897270 3 17748828509796582638
12932764 1 18409446972932559404
14128692 85 18271247226117849564
14390081 3 11314305048943710663
15310529 11 17822014181252835967
16945 1 18187361094604615548
20653085 51 13046233723107172198
20653091 64 18127687338690211667
20711983 138 17131276753037014662
21061003 4 17345453930526424218
23552423 10 18264766743454708301
29004967 10 18334577936226040520
369184 2 17750240201132889132
5084963 1 18199738305910126151
528862 383 18197766915710492780
> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.09
1.56
1.15
0.12
0.52
0.39
-1.87
-0.19
0.19
-0.16
-0.09
0.03
-0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
388.287
> <PUBCHEM_SHAPE_VOLUME>
124.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$