6122729
-OEChem-09042102053D
22 21 0 1 0 0 0 0 0999 V2000
0.9368 -0.1076 -0.1776 S 0 0 2 0 0 0 0 0 0 0 0 0
-1.7400 -1.7861 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 -0.0954 -1.6357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 -0.7584 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7968 1.5646 -0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 0.5803 -0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4127 1.0896 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -0.6942 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 0.8492 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4510 0.3425 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -0.9845 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 0.4019 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 2.0348 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 1.2536 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 1.7318 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 1.2045 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.8171 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2368 0.9230 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 -0.9046 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -1.3208 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0886 -1.7696 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 -2.6211 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
9 10 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
6122729
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
20
21
11
18
15
16
4
7
17
6
5
1
19
13
12
14
3
22
8
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.25
10 -0.29
11 0.14
15 0.36
16 0.36
17 0.15
18 0.15
2 -0.65
22 0.5
3 -0.5
4 -0.57
5 -0.99
6 0.33
7 0.19
8 0.66
9 -0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 8 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
005D6CE900000002
> <PUBCHEM_MMFF94_ENERGY>
13.2462
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578
> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18271235028663994744
12500047 106 18262226708322504340
12932764 1 18343303708070380000
13296908 3 18335136501313173872
14325111 11 18411694396591398920
14577589 140 18334008363422427807
177051 138 18187365458454938202
17834069 15 18342735213340715718
20201158 50 18060416872324533502
20279233 1 18201996612562269996
20645464 45 18060144219353080061
21061003 4 18060142058736987440
21293036 1 11891335365455394464
23402539 116 18200014176139586781
23598291 2 17313118431298015413
3248919 1 17749101227540685392
75552 356 18408599258036464076
> <PUBCHEM_SHAPE_MULTIPOLES>
207.64
6.05
1.42
1.02
3.16
0.14
0.14
0.73
-1.24
-0.74
0.02
-0.02
0.09
0.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
379.504
> <PUBCHEM_SHAPE_VOLUME>
131.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$