7162054
-OEChem-12282200053D
22 21 0 1 0 0 0 0 0999 V2000
0.0440 1.9327 -0.2616 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 -0.6670 -0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 0.1909 0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2702 -0.5197 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -0.5604 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5827 0.1524 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 0.1290 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7864 -0.6580 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 0.2380 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -0.6355 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -1.5383 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 -1.5742 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2858 -0.7034 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 1.1556 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6116 0.2574 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 0.2267 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 1.1184 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -0.1675 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -1.6629 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 -0.7537 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 1.6660 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -0.7250 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7162054
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
7
23
28
3
24
27
29
16
4
17
19
11
10
1
25
5
20
12
18
13
26
21
6
22
14
2
9
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
3 0.23
7 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 8 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
1
> <PUBCHEM_CONFORMER_ID>
006D48C600000008
> <PUBCHEM_MMFF94_ENERGY>
6.9281
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343022211297086031
11062470 55 16370725928525493854
12932741 1 17313945372012130521
12932764 1 17096069403463745811
14325111 11 18273215296096961083
20211469 26 18130786737346308347
20711985 327 18343308080104715165
21293036 1 18040716986771839926
29004967 10 18335424573074736665
5460574 1 7997972375249876915
> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
5.75
1.35
0.67
0.55
0.92
-0.01
-2.29
0.15
-0.14
0.15
0.04
0.04
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
275.854
> <PUBCHEM_SHAPE_VOLUME>
110.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$