66767588
-OEChem-12282222203D
30 32 0 0 0 0 0 0 0999 V2000
0.8629 1.5258 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4507 0.8955 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -0.6591 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 -0.4743 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 0.6019 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 0.8993 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 -0.2014 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7063 0.0541 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 -1.7609 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -1.5142 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 0.2560 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9232 -1.3481 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 1.4415 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 -0.8192 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4304 0.5548 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8961 0.5482 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 0.9488 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1738 -0.7700 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7349 2.5245 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -2.7757 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5152 -2.3437 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2983 -0.6389 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 1.0850 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -2.4219 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5329 2.5114 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 -1.4895 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4423 0.9448 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0474 1.4598 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 -0.2782 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3760 0.6871 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
66767588
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
19 0.27
2 -0.57
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
5 0.11
6 -0.15
7 0.17
8 0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 cation
1 1 donor
1 16 hydrophobe
1 2 acceptor
5 1 3 4 5 6 rings
6 2 3 5 7 9 10 rings
6 4 6 12 13 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
6
> <PUBCHEM_CONFORMER_ID>
03FACAE400000001
> <PUBCHEM_MMFF94_ENERGY>
29.1526
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.722
> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410860962329479785
10967382 1 18409724054585124086
11132069 177 18337941377003149330
11471102 20 18410004447039983806
12236239 1 17917710193515267383
12251169 10 18410855468723371149
13140716 1 18337388361003375674
13675066 3 18040714779348508405
13760787 5 18408598171557269239
15048467 5 17989203767936873784
15196674 1 18410572932911103774
15375462 189 18041549270161969770
15536298 74 18341608239892353270
16945 1 18336533972170908606
18186145 218 18411976966320429662
19141452 34 18342173388310270455
19784866 9 18341896255977759507
200 152 17917703634425200742
20645477 70 18410568453344870174
21267235 1 18336268942824759146
212847 35 18131070432921520065
21501502 16 18266454502319529966
23184049 59 18409451384006332215
23402539 116 17704065201402760589
23402655 69 18272928353642603198
23463225 33 18408316696960450910
23559900 14 18272366512655887792
2748010 2 18337104687541375630
335352 9 18411418406356549334
34934 24 18341044220444556998
4047638 21 18341896294474092266
42 15 18259704493035887811
42630746 31 18201160962266570495
5104073 3 18337101388753291922
602551 16 15864363496579456091
69090 78 18341324565338798119
8272917 22 18131074792318853662
> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
9.87
1.56
0.73
8.05
0.24
0.03
-1.92
2.32
-0.74
-0.04
0.36
-0.01
-0.31
> <PUBCHEM_SHAPE_SELFOVERLAP>
705.262
> <PUBCHEM_SHAPE_VOLUME>
172.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$