17008
-OEChem-09042107323D
23 22 0 0 0 0 0 0 0999 V2000
-2.2785 -0.8505 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 1.3700 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 0.3106 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 0.8063 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -0.3150 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7545 -0.7428 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8265 -0.2605 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 0.2001 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6695 -0.5182 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 1.1741 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 1.5606 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 1.3212 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -0.7904 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -1.0684 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 -0.3873 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 -1.6915 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -0.9541 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 0.4591 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 -1.1903 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -0.4839 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 -1.4396 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -0.0798 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 0.1693 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 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>
17008
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
4
7
6
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.66
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0000427000000001
> <PUBCHEM_MMFF94_ENERGY>
9.2564
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271801345586816177
11062470 55 13334733552875288559
12932764 1 17821730532970049381
14325111 11 18411702084150244549
177051 138 18187639202364058562
18342897 69 18333728039797697955
20715346 28 17917424298595410940
23552423 10 17459466645996327178
29004967 10 17704352165178798872
3248919 1 18272368676396388269
369184 2 16128654145777109641
5084963 1 18202012014098735038
8030462 33 17385448704409424780
> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.81
1.03
0.96
2.54
0.1
-0.15
-1.25
-0.43
0.12
0.17
-0.87
-0.1
0.42
> <PUBCHEM_SHAPE_SELFOVERLAP>
315.622
> <PUBCHEM_SHAPE_VOLUME>
112
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$