228548
-OEChem-09042105423D
21 20 0 0 0 0 0 0 0999 V2000
-1.0597 -1.0609 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 1.2109 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 0.5579 1.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -0.1192 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6138 -0.0878 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 0.2812 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 0.2977 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 -2.3905 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 1.3108 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 -0.4045 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 0.6726 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9298 -1.0507 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 0.5757 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 1.0307 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -0.6972 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 -2.6600 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 -3.0639 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -2.5283 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8182 0.7141 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2347 0.9931 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8206 2.3578 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 6 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
228548
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
2
24
9
13
29
12
23
5
17
22
15
30
27
10
4
21
26
3
18
25
1
20
16
28
14
6
31
19
8
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
3 -0.57
4 0.56
5 0.06
6 0.45
7 0.06
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor
> <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>
3
> <PUBCHEM_CONFORMER_ID>
00037CC400000007
> <PUBCHEM_MMFF94_ENERGY>
17.3217
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264
> <PUBCHEM_SHAPE_FINGERPRINT>
20653085 51 16917064464511486673
21040471 1 18409729525909099173
21930827 45 18342451569041354994
23235685 24 18410008793288755805
24536 1 18193818539501011564
29004967 10 17346051077130794622
5084963 1 18272644610970977085
528862 383 17899408688736541554
> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.41
1.77
0.92
1.27
1.29
-0.03
-1.56
-0.09
-1.24
-0.19
0.2
-0.05
0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
305.646
> <PUBCHEM_SHAPE_VOLUME>
107.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$