158980
-OEChem-12272223013D
21 20 0 1 0 0 0 0 0999 V2000
-2.7540 -0.6432 0.0940 S 0 0 1 0 0 0 0 0 0 0 0 0
2.6468 -1.3791 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 -0.7341 -1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 0.1364 -0.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 1.7457 -0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -0.3344 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.4906 0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3051 0.3858 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 -0.2388 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 0.5712 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -1.2944 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 -0.5896 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 0.7184 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 0.5935 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 1.3296 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 1.5561 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 2.2771 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 0.7601 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9760 0.1646 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.5008 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -1.8614 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
158980
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
26
40
41
35
22
33
42
7
47
19
28
25
17
29
53
9
27
21
48
51
8
39
45
37
4
54
6
20
11
34
36
18
50
46
2
32
44
14
10
12
3
5
31
23
30
24
52
13
38
43
15
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.11
10 0.19
16 0.36
17 0.36
2 -0.65
21 0.5
3 -0.5
4 -0.57
5 -0.99
7 0.33
8 0.19
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 9 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
00026D0400000001
> <PUBCHEM_MMFF94_ENERGY>
5.6838
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051449457355875779
11062470 55 17989209239339956849
12932741 1 17313381283528469833
12932764 1 18341607118510354129
14325111 11 18271807960100118185
14390081 3 13551186697421553863
177051 138 17060336361755267711
20645477 70 17967808302146964443
20651381 32 17821721719723512186
21293036 1 16877666781055136697
3248919 1 18264478645701613787
9939556 21 18343301513410715517
> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
6.49
1.19
0.94
2.25
0.19
0.17
-0.54
0.17
-0.27
0.02
0.23
-0.14
-0.71
> <PUBCHEM_SHAPE_SELFOVERLAP>
334.624
> <PUBCHEM_SHAPE_VOLUME>
121.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$