151438
-OEChem-10191916403D
22 21 0 0 0 0 0 0 0999 V2000
2.3316 -0.0605 -0.0449 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -0.6504 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 0.1232 1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 1.4578 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -0.8627 -0.6225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 -0.0027 0.3088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 -0.6848 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 0.0550 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -0.7409 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 1.3659 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -0.7894 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 -1.7057 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 0.1195 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 1.0626 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 -0.2634 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 -1.7584 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 -0.8061 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 1.8227 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 1.4133 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0339 2.0130 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 0.4150 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 2.0130 -0.6126 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
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 8 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 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>
151438
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
3
13
12
6
5
10
4
7
8
9
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.51
10 0.27
2 -0.55
21 0.5
22 0.5
3 -0.77
4 -0.77
5 -0.7
6 -0.81
7 0.27
8 0.28
9 0.27
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
4 1 3 4 5 anion
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00024F8E00000002
> <PUBCHEM_MMFF94_ENERGY>
-16.8523
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11097854103383848975
12162725 195 18334295370512337469
12932764 1 17489584580199676279
14144814 61 17894909616057078089
14325111 11 18411140238145732735
14390081 3 17988637484940981545
170605 34 18041846254386983204
177051 138 18341894099608835895
190213 19 18412261744369655223
21028194 46 18060421309025951647
3248919 1 18408035225930599775
> <PUBCHEM_SHAPE_MULTIPOLES>
181.19
6.72
1.17
0.87
1.52
0.39
-0.26
-0.54
0.23
0.24
0.2
-0.61
0.03
0.09
> <PUBCHEM_SHAPE_SELFOVERLAP>
318.048
> <PUBCHEM_SHAPE_VOLUME>
120.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$