8051
-OEChem-09032120433D
22 21 0 0 0 0 0 0 0999 V2000
-2.2820 -1.2917 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 0.4676 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -0.2792 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -0.5060 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.6658 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 0.2300 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2278 -0.0617 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4785 0.7753 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 1.1001 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 1.1319 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -0.9383 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -0.9292 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -1.1541 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 -1.1544 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8863 1.2741 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 1.3360 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 0.8615 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9704 -0.4849 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2717 0.8654 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 1.3739 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 1.4256 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 0.1256 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8051
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
8
24
4
40
13
22
5
39
21
34
31
17
2
26
15
27
30
9
16
38
12
11
6
7
10
29
36
25
19
32
14
3
18
37
35
23
20
28
33
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
8 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00001F7300000001
> <PUBCHEM_MMFF94_ENERGY>
0.0115
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413389821698381328
12932764 1 17240751900299324380
14325111 11 18410855469034652974
20719005 15 18410575084953190283
23402539 116 18131343091042593397
3248919 1 17131844169682349764
5460574 1 9367345938050446356
> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.01
0.97
0.61
3.01
0.14
0
-0.58
-0.22
-0.48
0
0.03
-0.02
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
281.053
> <PUBCHEM_SHAPE_VOLUME>
104.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$