124084387
-OEChem-12282221293D
27 29 0 0 0 0 0 0 0999 V2000
-0.0470 -1.2506 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 -1.2426 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -0.3260 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.9422 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 0.7537 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 -0.6174 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -0.5163 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 2.0750 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 -2.6905 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 1.5950 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 0.6219 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 1.8990 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 -1.8583 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 1.0002 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 -0.3850 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8075 3.0775 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -2.9882 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -3.1761 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -2.9882 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0552 2.6756 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 0.5280 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 2.7699 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -2.4230 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 -2.4222 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -1.7676 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3133 1.6091 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 -0.8669 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
124084387
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.05
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.16
16 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 -0.15
6 0.11
7 -0.14
8 -0.15
9 0.26
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 acceptor
5 1 3 4 5 6 rings
6 2 5 6 10 14 15 rings
6 3 4 7 8 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
076560A300000001
> <PUBCHEM_MMFF94_ENERGY>
38.4164
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444791210927549
10967382 1 18410575119028098533
10980938 120 18410012160833019248
11132069 177 18337946805462094464
11471102 20 18410569548851317085
12032990 46 18339085865217511526
13140716 1 18338798918404856992
13380535 21 18264781015541309888
13380535 76 18339076124500482178
13897977 150 18410008844975828949
14144814 61 18410573998052378817
14325111 11 18410856572672683329
14790565 3 15605413785670799076
15196674 1 18410855447364735109
15219456 202 18408604760179675121
15309172 13 18411428340288629817
15442244 35 18339924788363018256
15536298 74 18343301457618280184
15775835 57 18409736183098111741
16945 1 18194683897959306276
18186145 218 18342745095675426461
193761 8 17690279738797664676
200 152 18130775760195961565
20510252 161 18199754798479372809
20645477 70 18410849937312136735
21267235 1 18411428284217028642
21501502 16 18411417344945537469
221490 88 18408612469329817754
2334 1 18410856585499413548
23402655 69 18341883066507954333
23463225 33 18336826386144524458
23559900 14 18342746209306040604
2748010 2 18409448085313297356
335352 9 18122343476061676861
5104073 3 18410294688208645601
528886 8 18411132537079616432
53812653 166 18342453785566609960
63268167 104 18412548699461047648
7364860 26 18342457049926078656
8809292 202 18260838063860089267
9709674 26 18338802315777105550
> <PUBCHEM_SHAPE_MULTIPOLES>
298.73
5.42
2.48
0.61
1.54
0.62
0
-0.5
0
-0.99
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
671.269
> <PUBCHEM_SHAPE_VOLUME>
159.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$