736715
-OEChem-03112021543D
16 16 0 0 0 0 0 0 0999 V2000
3.5951 1.0495 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 -1.1867 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 -1.1021 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 0.7999 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -0.1033 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 -0.4295 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 1.0611 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -0.5116 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 0.4481 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -0.0255 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -2.0979 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -1.4913 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 2.0770 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -1.0894 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 1.5204 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 0.7887 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
736715
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.71
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.5
2 -0.57
3 0.03
4 -0.57
5 -0.2
6 -0.11
7 0.08
8 0.04
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
3 1 2 10 anion
3 3 4 8 cation
5 3 4 5 7 8 rings
> <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>
3
> <PUBCHEM_CONFORMER_ID>
000B3DCB00000001
> <PUBCHEM_MMFF94_ENERGY>
13.3899
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17989207048917230720
12932764 1 17417804071702935850
14144814 61 18409167701305635730
14325111 11 18410855455896517510
14390081 3 18411417306285687009
190213 19 17603587430271904255
20645477 70 18342174414839226278
20871998 184 18200600331664275207
3248919 1 17312828199077997490
369184 2 18412544314584066907
> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.29
1.14
0.58
2.32
0
0
0.21
0.03
0.03
0
-0.02
0
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
380.675
> <PUBCHEM_SHAPE_VOLUME>
106.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$