12570
-OEChem-09042104473D
22 22 0 0 0 0 0 0 0999 V2000
-0.0020 -2.1860 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 0.1788 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 0.2680 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0588 0.2031 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 -0.9811 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6049 1.4280 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 0.2768 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -0.9405 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 1.4686 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.2844 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7425 1.0136 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -0.7253 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2000 -0.5789 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 1.1783 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 2.3587 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1244 1.1345 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1587 -0.6371 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4896 0.3400 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5455 -1.8552 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 2.4223 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 0.3162 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6407 -2.8911 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 22 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12570
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
6
4
8
5
7
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.45
4 -0.14
5 0.08
6 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 7 hydrophobe
6 4 5 6 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
0000311A00000002
> <PUBCHEM_MMFF94_ENERGY>
18.0348
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18338501011257818229
12716758 59 18412260670680520472
12897270 3 18412260631783357988
13024252 1 12035443960782785629
14325111 11 18410012100687659276
14993402 34 18113897173576053108
15310529 11 16733251396277180161
15775835 57 18040998410462384596
16945 1 18340756092389490065
20201158 50 17918279753217655166
20645464 45 17916564557848727760
20645476 183 17894908559474387946
20653085 51 18040729064510195636
20871998 184 18128262370360652918
21040471 1 18339912706746498249
21293036 1 18410288133830023325
23235685 24 18408881811197704597
23402539 116 18341602729154043692
23552423 10 18119805807530461715
23559900 14 18273211981416046984
2748010 2 18050551143815284933
29004967 10 15985104123831504080
369184 2 18202003239491183256
5084963 1 18131068259636296121
6333449 129 18341893021614203616
> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.6
1.61
0.73
4.22
0.45
-0.01
-0.8
0.88
-0.78
-0.07
0.13
-0.04
-0.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
405.173
> <PUBCHEM_SHAPE_VOLUME>
117.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$