332
-OEChem-09042100593D
21 21 0 0 0 0 0 0 0999 V2000
-2.2429 -1.0307 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 1.7449 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 -0.1506 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1086 -0.2777 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1324 -0.9106 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 1.1151 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 1.2423 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 1.8752 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -0.8104 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 -2.4475 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 -0.3501 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2463 -1.9899 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 1.8639 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 2.9611 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -1.7801 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 -2.7873 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -2.8072 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 -2.8860 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 2.7067 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6629 -0.9381 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 0.5919 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
332
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
3
1
2
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0000014C00000006
> <PUBCHEM_MMFF94_ENERGY>
38.629
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408036325225898182
12138202 97 18264203617154407463
12716758 59 18196656194386775302
13024252 1 16153721872655672728
13380535 76 18197774397385266999
14128692 85 18337677524177040460
161256 15 18124595537852562000
16945 1 18338510816430868704
193761 8 18266457787858981721
20588541 1 18198906911583774452
20645477 70 17616802675845312543
20871998 184 18273497874869918974
20871998 22 18196092363664527426
21040471 1 18122620557107547240
21501502 16 18338523052713664620
23235685 24 18196646294170848260
23552423 10 18188209913428722612
23559900 14 18270678650854678502
241688 4 18336825385253776929
2748010 2 18339913926316977484
6333449 129 18341046324646248616
> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.29
2.22
0.62
2.9
0.09
0
1.53
0.34
-1.7
0.01
0.08
0.01
0.03
> <PUBCHEM_SHAPE_SELFOVERLAP>
444.524
> <PUBCHEM_SHAPE_VOLUME>
123.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$