170748
-OEChem-09232116253D
21 20 0 1 0 0 0 0 0999 V2000
-2.3931 -0.5584 -1.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -0.1766 0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -1.3040 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 0.3747 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 1.0050 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3079 0.2446 0.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5097 1.0936 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.4204 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -0.2584 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 0.9709 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -0.6257 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0446 0.4248 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 2.0139 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7135 1.2346 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 1.6797 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0817 1.6063 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 -1.4409 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 -0.4987 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 0.1474 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 -0.5866 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -1.0484 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 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 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
170748
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
3
33
37
8
42
12
43
14
31
38
18
40
4
28
25
2
32
11
36
15
27
7
26
20
44
35
29
5
23
6
41
9
22
34
21
24
30
13
17
16
10
19
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
6 0.28
7 0.06
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00029AFC00000001
> <PUBCHEM_MMFF94_ENERGY>
6.0938
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12324241663391171145
12932764 1 17917998277930045705
14390081 3 11095888129427671715
15310529 11 16081377379065612807
20201158 50 18113054926241897299
20653085 51 12252189510950037935
21028194 46 10735868474118618420
230 275 8141795046056676270
29004967 10 18407762529740526016
3248919 1 18335141990154913881
> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.08
1.1
1
0.73
0.14
0.18
-1.69
-0.67
-0.27
0
0.26
-0.15
0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
306.532
> <PUBCHEM_SHAPE_VOLUME>
106.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$