589708
-OEChem-10031915293D
23 24 0 0 0 0 0 0 0999 V2000
1.9278 -0.6953 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 2.0294 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 1.4941 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4319 -0.2664 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 0.7202 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 0.1919 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7638 -1.6323 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 0.3001 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2374 -0.1404 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 -2.0240 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 -1.0564 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -1.2659 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 2.3451 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -2.4001 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5598 1.0374 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 0.4659 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3878 0.4806 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3593 -3.0779 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1423 -1.3535 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 -0.8742 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1138 -1.8968 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -1.9123 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 3.4014 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 13 2 0 0 0 0
3 6 2 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
589708
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
11 -0.15
13 0.47
14 0.15
15 0.15
18 0.15
19 0.15
2 -0.62
23 0.15
3 -0.62
5 0.31
6 0.39
7 -0.15
8 -0.15
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 3 13 cation
6 2 3 4 5 6 13 rings
6 4 5 7 8 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
0008FF8C00000001
> <PUBCHEM_MMFF94_ENERGY>
37.2877
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.255
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050568744111261510
12032990 46 18410015463336023619
13024252 1 16081378414347857977
14911166 2 18336817624722353925
15279308 51 18056475277795138007
15375462 189 18186522094228864858
16945 1 18410576171516658117
17804303 29 18343024376250714562
17990270 104 18049155867495869531
193761 8 17978510059394259493
20510252 161 18200310992522973600
20645477 70 17832412469419307215
20871998 184 18201436943832189198
20871998 22 18339079418481890010
21501502 16 18268155446918319629
2334 1 18194682806884502375
23402539 116 18271515412650375839
23463225 33 18410295830448366918
23552423 10 17975135662482489901
23559900 14 18340762642789603386
2748010 2 18266170815497815829
43471831 8 18118119178189804834
7364860 26 18053663860896246608
81228 2 18266754501590356536
8809292 202 18334017219671755874
> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
5.38
2.3
0.6
4.88
0.73
0
-2.99
0.01
-0.5
0
-0.02
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
542.135
> <PUBCHEM_SHAPE_VOLUME>
137.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$