440875
-OEChem-09032121273D
20 19 0 1 0 0 0 0 0999 V2000
0.2405 -0.2804 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 1.2246 -1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2259 0.4120 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 1.6892 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -0.2117 0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -1.5085 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5015 -0.0631 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0522 -1.7271 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 0.9995 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1046 -0.5344 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 -1.5254 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0233 -2.3672 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -1.7490 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 -0.9463 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3612 -2.6866 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.1849 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.1222 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 -1.6261 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1019 0.5366 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 1.9979 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 7 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440875
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
6
12
18
20
1
3
17
16
5
15
10
9
13
7
14
8
4
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
10 0.06
19 0.4
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 0.4
7 0.45
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 2 4 9 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0006BA2B00000002
> <PUBCHEM_MMFF94_ENERGY>
9.782
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.599
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13387894153840799719
13024252 1 15869744283137312374
137420 1 15960983973938658225
14128692 85 18059853952330784646
16945 1 18411976966505123682
18185500 45 18058173829886231575
21040471 1 18050300450420902292
21922407 69 18058998601288311205
23211744 25 17272007867776731697
29004967 10 18191319173171702874
5084963 1 17606957579524432249
> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.55
1.68
1.28
0.81
0.13
0.01
-0.71
0.07
-1.1
0.26
0.26
0.2
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
351.811
> <PUBCHEM_SHAPE_VOLUME>
110.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$