74525
-OEChem-12282222133D
21 22 0 0 0 0 0 0 0999 V2000
1.3957 1.1590 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -1.0396 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1422 0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 -0.7701 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1346 1.1656 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 0.2765 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 0.1383 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -1.6487 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 -1.1059 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.4042 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 0.8178 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 2.1482 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 2.2411 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5791 -2.7243 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 -1.7827 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 -0.5331 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 0.9714 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 0.9763 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 0.8867 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 1.8137 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2782 0.1749 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
74525
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.03
10 0.18
11 0.14
12 0.27
13 0.15
14 0.15
15 0.15
2 -0.57
3 -0.15
4 0.23
5 -0.15
6 -0.14
7 0.01
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 1 2 7 cation
5 1 2 3 4 7 rings
6 3 4 5 6 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <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>
0001231D00000001
> <PUBCHEM_MMFF94_ENERGY>
17.2357
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775283854724896417
12932764 1 17095509725890321108
13024252 1 14562524094135880823
13380535 76 18411698776999332231
14325111 11 18410855451548835169
15775835 57 18335422352597808425
16945 1 18410573985156745381
193761 8 17762338415325567781
20201158 50 18343865506640308662
20871998 184 18129104592104541311
21040471 1 18410572907167485319
23235685 24 18411975845450100581
23402539 116 18201709644085257973
23402655 69 18269540664698946877
23463225 33 18334572396187824578
23552423 10 18116714204086753622
23559900 14 18343867732525358620
2748010 2 18123467443085471389
369184 2 18335416876451248011
528886 8 18411414012098388699
53812653 166 18342452651515681432
6333449 129 18341891930539458183
7364860 26 18269834208143595962
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.07
1.46
0.6
1.22
0.33
0
-1.33
0
-0.42
0
-0.02
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
470.491
> <PUBCHEM_SHAPE_VOLUME>
121.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$