261162
-OEChem-12282221513D
25 26 0 0 0 0 0 0 0999 V2000
-0.8224 -0.5849 -0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 0.0082 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.1016 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 -0.8401 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8751 0.4067 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 -1.9245 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7165 -2.1138 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 1.4701 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -0.3964 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 1.0168 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.8867 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9579 0.9695 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 0.8695 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 -0.7280 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2929 1.1275 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0293 -0.4697 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 -2.6323 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -3.0671 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 2.1931 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -1.1004 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1007 1.9172 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7594 1.2955 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 0.3064 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 2.9432 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 1.3175 0.3530 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 6 1 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 7 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
261162
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
11 -0.15
12 -0.15
17 0.15
18 0.15
19 0.15
2 0.26
20 0.15
24 0.15
25 0.15
3 -0.15
6 -0.3
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 10 hydrophobe
5 1 3 4 6 7 rings
6 3 4 8 9 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0003FC2A00000002
> <PUBCHEM_MMFF94_ENERGY>
15.0378
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.389
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335984185912480305
10465860 228 18198914617082242201
10980938 120 18410292467525806349
11471102 20 18337667521166696069
11471102 22 18188784859310139585
12346645 6 18341612560254965247
12491281 212 18265053711599573432
13380535 21 18190187956485393558
13380535 76 18410571820746806063
14251717 144 18411131412362453445
14325111 11 18411136978313105725
15775835 57 18272934938102112113
15906896 17 18057039335850355695
161256 15 18123755253307761926
16945 1 18335972100027555198
17844478 74 17603864477285285989
18186145 218 18341894090929178789
20871998 22 17837210376910700726
21040471 1 18193271017186006054
21501502 16 18192145121495191310
21524375 3 18341893034604483679
2748010 2 18265051517061332214
528886 8 18411131463569732104
53812653 166 18411416224164847128
63268167 104 18413388717817952913
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.2
2.07
0.72
4.8
0.5
0
-2.59
0.89
-0.71
-0.03
0.15
-0.02
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
514.956
> <PUBCHEM_SHAPE_VOLUME>
137
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$