439377
-OEChem-10201900313D
22 21 0 1 0 0 0 0 0999 V2000
1.9471 1.7935 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 1.1383 1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7819 0.7651 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 -1.0563 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9828 -1.4707 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 -0.3950 -0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3807 -0.6902 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 0.3036 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 0.8982 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 -1.2013 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -0.0853 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0588 -0.2964 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -0.7527 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 -1.6876 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 1.2906 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 0.3836 -1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -2.3486 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -1.0192 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 -2.0786 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -0.3637 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 2.6285 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 0.5044 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439377
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
32
33
26
5
24
14
29
39
7
6
15
9
40
34
28
37
20
19
12
31
13
30
18
23
16
11
22
38
27
41
17
42
10
25
3
1
21
35
8
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.27
11 0.66
17 0.36
2 -0.57
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.33
8 0.06
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 9 anion
3 3 4 11 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0006B45100000002
> <PUBCHEM_MMFF94_ENERGY>
11.737
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.714
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17489586714972788182
10857977 72 18041277781189670907
12932741 1 18260263049448846447
12932764 1 17917433189351598655
13922767 16 18272362036408480283
14325111 11 18408604794586795391
170605 34 17605277478676366556
19973954 147 18407761430482222869
20201158 50 18339644434409935399
20339313 130 18412272717990075580
20653091 64 18411426081278237466
20711985 327 15841548552793355626
230 275 17774435104741728680
3248919 1 18261099825121228525
5084963 1 18409731746475756409
> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
5.78
1.51
0.88
3.8
0.24
-0.17
-0.82
0.47
-1.12
-0.01
-0.19
0.22
0.52
> <PUBCHEM_SHAPE_SELFOVERLAP>
374.442
> <PUBCHEM_SHAPE_VOLUME>
121.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$