522514
-OEChem-10261502503D
29 29 0 1 0 0 0 0 0999 V2000
-0.0782 0.4152 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 0.4458 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -0.3548 0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7822 -0.9625 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -1.7656 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6797 -1.7415 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 1.0254 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 1.3977 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -0.4760 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 0.3868 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 1.6296 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 -0.9121 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -1.5297 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 -2.3481 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 -2.3050 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4528 -1.2987 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -2.7667 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 2.0304 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 1.0824 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 0.4141 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 2.3677 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 1.0101 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 1.5678 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 -1.0272 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9362 -1.0031 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 0.4998 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -0.1259 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 2.1007 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 2.2053 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 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
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
522514
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 -0.29
11 -0.3
2 0.28
27 0.15
28 0.15
29 0.15
3 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
3 2 7 8 hydrophobe
6 1 2 3 4 5 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0007F91200000001
> <PUBCHEM_MMFF94_ENERGY>
32.4319
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13024176678103698999
12716758 59 17988372567179156926
13024252 1 15649295826667615028
137420 1 10844351041569803467
13839132 238 17561073726852709760
14120999 15 17613427161876983973
14817 1 14152869185503703071
15775835 57 18261964041044811532
16945 1 18188770526772215815
18185500 45 17974278021748162094
19837323 101 18055661617667897412
20082192 1 18263924345617147689
20511035 2 17986389988574172743
20653085 51 18122375572637252788
21040471 1 18131351869211811315
21922407 69 17530957020772454779
21930827 45 17704079533144163818
23235685 24 18200881655894623832
23552423 10 18411700958805931830
241688 4 16898218534595109915
2748010 2 17473540252950018687
353137 74 17904196275838293116
369184 2 16950836020014111753
430814 3 18271264736673206345
5084963 1 18339353080855300739
528886 8 18199488592026717196
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.99
1.87
1.29
0.13
0.27
-0.22
-1.01
-0.46
-0.03
0.53
0.09
-0.11
-0.65
> <PUBCHEM_SHAPE_SELFOVERLAP>
434.867
> <PUBCHEM_SHAPE_VOLUME>
133.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$