5780
-OEChem-03112021493D
26 25 0 1 0 0 0 0 0999 V2000
-1.1862 -1.7940 -1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5483 -1.5607 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8512 -0.5745 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -0.5685 1.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 2.0270 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 1.6744 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -1.0290 0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7399 -0.4759 -0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6133 0.0623 0.4716 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4925 0.3096 0.6577 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9264 1.0995 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8621 0.8299 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4776 -1.7454 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 0.1596 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 0.5674 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 1.1525 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 0.6461 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 1.6660 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 0.0103 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3402 1.3994 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2043 -1.2399 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -2.1366 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -1.2098 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 -0.0481 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 1.5208 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 2.4038 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5780
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
19
15
20
13
4
17
23
24
11
9
22
10
18
5
3
26
6
2
16
14
12
21
8
25
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
0000169400000001
> <PUBCHEM_MMFF94_ENERGY>
27.7866
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.938
> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17403453464985907793
12932764 1 18202279255559186162
13380535 21 17988098784062151366
13839132 238 18335708212672844429
14251711 518 18191298493062583940
14648413 74 18193004728839172631
15775835 57 18265058118384153792
16945 1 18200864201332162191
19973954 147 18337958874462809229
20653085 51 18340209570627914625
21028194 46 18342458179238759544
21040471 1 18130496474861345754
21922407 69 17823396361874256714
230 275 18124864664882725305
23235685 24 17917715729100475201
369184 2 17168131360761081123
5084963 1 18271253724609271955
81228 2 17412446310254808671
> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.4
1.8
1.14
0.06
0.25
-0.23
2.14
-0.23
0.46
0.58
-0.37
-0.23
-0.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
398.003
> <PUBCHEM_SHAPE_VOLUME>
131
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$