89777744
-OEChem-12282221413D
21 22 0 0 0 0 0 0 0999 V2000
0.8972 -0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -0.0085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -1.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 0.8072 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4225 -0.5085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 1.8582 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 1.0362 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3696 -1.5190 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1429 -0.0599 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -1.3337 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 2.8933 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 2.3988 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 2.0410 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 -2.5621 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 0.7609 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 0.0663 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -1.8881 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -1.8850 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 -1.2993 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
89777744
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.62
10 0.16
11 0.16
12 0.37
13 0.15
14 0.15
15 0.15
16 0.15
17 0.4
18 0.15
2 -0.87
3 -0.62
5 0.31
6 0.41
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
3 1 2 6 cation
6 1 4 5 6 7 8 rings
6 3 4 5 9 10 11 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>
2
> <PUBCHEM_CONFORMER_ID>
0559E65000000001
> <PUBCHEM_MMFF94_ENERGY>
41.7851
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409166601904829800
10465860 71 18267608882518327804
11769659 78 18341608256470985198
12032990 46 18410298007748937514
13690532 89 18410853252905472271
14128692 85 18409452522030474756
14325111 11 18410856572619870848
14911166 2 18336819806449851637
16945 1 18410855456023267461
193761 8 17834114530023148550
20201158 50 18413388717770571063
20871998 184 18201998789952570214
21501502 16 18339646766561138501
21501925 9 18339631351981308192
23402539 116 18130779019970832493
23402655 69 18123450710890484085
23463225 33 18409450258835800406
23552423 10 18189617331050926341
23559900 14 18268987606128807370
2748010 2 18338230591178825973
369184 2 14764631897594945013
5084963 1 18342739658452421761
528886 8 18411412878453934313
7364860 26 18197498635095134360
8809292 202 18261116304584124651
> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
5.05
1.83
0.6
2.26
0.23
0
-1.89
0
0
0
-0.01
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
503.265
> <PUBCHEM_SHAPE_VOLUME>
125.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$