123242
-OEChem-12282221483D
20 21 0 0 0 0 0 0 0999 V2000
-2.0870 -0.4226 -0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -0.8706 0.1630 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.3013 -1.2855 1.0519 N 0 5 0 0 0 0 0 0 0 0 0 0
0.2785 -0.1684 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 0.6842 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 0.3779 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 2.0581 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 -1.5424 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 0.1378 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2227 1.7453 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 2.5838 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7973 -2.0681 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -1.2296 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 2.7322 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 -2.2312 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 0.7744 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2108 2.1681 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 3.6483 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -3.1323 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 -1.6395 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
M CHG 2 2 1 3 -1
M END
> <PUBCHEM_COMPOUND_CID>
123242
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.5
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.69
20 0.15
3 -0.37
6 0.18
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 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>
0001E16A00000001
> <PUBCHEM_MMFF94_ENERGY>
36.5901
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267578203223982020
11471102 22 18337117889854099371
13380535 21 17910685271701374494
13380535 76 17621304746004285444
15501101 241 18189620612790912999
16945 1 18341038731149337684
193761 8 18340200778751251636
20645476 183 17037851056909511630
20645477 70 18119236505874460047
20871998 184 17985821540946113606
20871998 22 18341623580946127807
21061003 4 18341892999944019521
22802520 49 17626955175215182790
2334 1 18340480080558386916
23552423 10 18191304875678871828
23559900 14 17120291335772252006
2748010 2 18269823242917548452
3071541 236 17686041808767608456
81228 2 18050842226138354449
8809292 202 17977947882456141994
> <PUBCHEM_SHAPE_MULTIPOLES>
252.59
3.95
2.59
0.77
0.72
1
-0.04
-2.36
-0.76
0.27
-0.18
0.27
-0.14
0.51
> <PUBCHEM_SHAPE_SELFOVERLAP>
554.753
> <PUBCHEM_SHAPE_VOLUME>
135
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$