46173244
-OEChem-10081917563D
16 15 0 0 0 0 0 0 0999 V2000
2.8600 0.3936 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 0.7051 -0.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -1.0164 0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -0.8140 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1280 -0.0431 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8646 -1.5416 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 1.1665 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 1.2854 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 -0.2058 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 0.0703 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 2.0476 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -0.8867 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 2.2585 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 -2.2817 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8370 -1.8212 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 -1.0629 -1.2707 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 9 2 0 0 0 0
3 10 2 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
46173244
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
20
14
9
4
17
10
18
12
3
21
16
5
11
13
19
2
7
6
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.15
10 0.71
11 0.15
12 0.37
13 0.15
14 0.37
15 0.37
16 0.4
2 -0.57
3 -0.57
4 -0.4
5 -0.54
6 -0.8
7 -0.04
8 -0.14
9 0.69
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
7
> <PUBCHEM_CONFORMER_ID>
02C08C3C00000001
> <PUBCHEM_MMFF94_ENERGY>
17.0272
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.348
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18186800275002432820
12932764 1 17749096795034384485
14128692 85 18410014376703919061
14325111 11 18410574028143484524
15310529 11 16660636311352690489
20201158 50 18412544284319141183
21293036 1 18113343037354361380
22485316 2 18343016683959032182
23552423 10 18261390121897662981
> <PUBCHEM_SHAPE_MULTIPOLES>
172.36
5.55
1.33
0.62
0.17
0.06
-0.02
1.63
0.8
-0.27
-0.04
0.11
0.02
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
332.949
> <PUBCHEM_SHAPE_VOLUME>
103.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$