53426546
-OEChem-10012103043D
21 21 0 1 0 0 0 0 0999 V2000
-1.5711 1.1637 0.3004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4888 -2.1373 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 0.5780 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 -0.2244 0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4539 0.0390 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -0.9292 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 1.2037 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9496 -0.5226 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8698 -0.2283 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 2.5742 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4351 -1.5167 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3271 -0.4538 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -0.2821 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 0.0877 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 -1.5789 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 3.0846 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 2.5762 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.1614 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -2.3114 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -1.7981 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 -1.3672 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 6 2 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 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
9 11 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
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>
53426546
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
8
5
3
7
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.36
10 0.14
11 0.06
2 -0.57
3 -0.57
4 0.34
5 0.03
6 0.49
7 -0.06
9 0.49
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
12
> <PUBCHEM_CONFORMER_ID>
032F397200000001
> <PUBCHEM_MMFF94_ENERGY>
16.1623
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12019869258247702313
12524768 44 18271817834161496318
14128692 85 17916584383428289205
161256 15 17544488899480856779
16945 1 18338237192506493761
17775402 16 18335134289072837093
18185500 45 18336834181568201946
193761 8 17834676380475654051
20653085 51 16371010641986550573
21040471 1 18411422773968880962
23552423 10 18190746529693053870
241688 4 18340483348775428329
2748010 2 18339080384744036477
369184 2 16773218588207357994
5084963 1 18057603162018887242
53812654 25 18342161285282165214
66348 1 18339365274356865010
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.5
2.18
0.72
0.09
0.83
0.04
-1.11
0.59
-0.39
-0.19
0.03
-0.01
-0.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
429.075
> <PUBCHEM_SHAPE_VOLUME>
123.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$