122356
-OEChem-03112023383D
23 22 0 0 0 0 0 0 0999 V2000
2.6303 0.4368 -1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 0.0563 0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 -1.0770 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 1.1327 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 0.0672 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4616 1.2723 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 -0.0462 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2495 -0.2612 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -1.5809 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 0.8765 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2883 2.1009 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -0.9087 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 0.3046 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 2.0701 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 1.5438 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 0.9134 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -0.2783 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -0.5970 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4482 -1.9809 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -1.1601 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -1.8981 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -1.4726 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.3457 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 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 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 9 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
122356
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
6
33
10
37
31
18
38
41
15
23
34
3
24
36
40
4
22
32
28
8
2
42
11
20
35
29
16
30
26
13
5
19
9
12
14
25
27
17
7
21
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.37
19 0.36
2 -0.73
20 0.36
3 -0.99
6 0.3
7 0.27
8 0.57
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0001DDF400000001
> <PUBCHEM_MMFF94_ENERGY>
-1.1415
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10665233618078228775
12897270 3 16805326573858398912
14390081 3 11746928781318439997
20281407 28 18342175561779597129
21293036 1 17386007307966640905
22485316 2 18342170068484750951
23552423 10 18043250141319014962
29004967 10 16128085642800304872
94968 8 18411419557086147751
> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
5.96
1.37
0.85
3.01
0.13
-0.06
3.19
-0.82
-0.28
0.13
-0.27
-0.12
-0.15
> <PUBCHEM_SHAPE_SELFOVERLAP>
303.639
> <PUBCHEM_SHAPE_VOLUME>
109.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$