182079
-OEChem-12282221553D
20 20 0 0 0 0 0 0 0999 V2000
2.3064 0.2866 -0.5428 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 -2.1819 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 0.2081 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 0.1971 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -0.9826 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 1.4270 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -0.9544 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 1.4554 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 0.2647 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 0.2799 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 1.0454 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 -0.7132 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 2.3625 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4966 -1.8741 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 2.4044 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 0.2868 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 0.3518 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -0.6522 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 1.1380 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -2.8929 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
182079
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
5
2
6
4
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.45
3 -0.14
4 0.42
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 5 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0002C73F00000001
> <PUBCHEM_MMFF94_ENERGY>
25.2866
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338501015568609781
12716758 59 18412542145657231136
12897270 3 18412259532208433180
13024252 1 11963386371034556717
14325111 11 18410012100671835016
15310529 11 16805590465286556985
15775835 57 18040998410446566852
16714656 1 18410855486051030841
16945 1 18340754992893699545
20201158 50 17918279753207105670
20645464 45 17916564557848734272
20653085 51 18041010539486912772
20871998 184 18128261275128168174
21040471 1 18267855112703302065
23235685 24 18408880711733556069
23552423 10 18119804708029383451
23559900 14 18273211981421334744
2748010 2 17978493549777356997
29004967 10 15985104128126471384
369184 2 18202283614935173648
5084963 1 18131631222532622121
> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.31
1.63
0.71
3.86
0.46
-0.02
-0.79
0.88
-0.7
-0.07
0.11
-0.04
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
396.145
> <PUBCHEM_SHAPE_VOLUME>
113.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$