101409755
-OEChem-09042107373D
24 25 0 1 0 0 0 0 0999 V2000
2.4731 -0.5959 0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6321 1.8931 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.5437 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -1.1200 1.0707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1086 -0.3677 0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0927 -1.0207 0.3718 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7761 -0.9648 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6955 -1.3747 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7899 1.1403 0.3094 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6316 0.4136 0.5251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6668 1.4533 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8232 -1.7407 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -1.8450 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9344 -0.2553 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -0.8763 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 -2.4559 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 1.4801 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7982 0.6217 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 -0.6885 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 1.5165 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 2.4570 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 -1.5539 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 2.8325 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 1.4573 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
101409755
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
7
4
6
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.28
19 0.36
2 -0.68
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.9
5 0.55
6 0.27
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
8 4 5 6 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
060B63DB00000001
> <PUBCHEM_MMFF94_ENERGY>
22.6877
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.709
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18201718427171993747
13024252 1 17168700809142667058
137420 1 18120957232338247662
16945 1 18337118864626961467
18185500 45 17048224373423083614
21040471 1 18200876282985488577
241688 4 17476942159090369968
2748010 2 18267028430050928693
5084963 1 18341327821034499001
68250623 7 18265616669958598754
> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.55
1.76
1.01
0.54
0.36
0.07
0.44
-0.12
-0.22
0.34
-0.12
-0.31
-0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
426.975
> <PUBCHEM_SHAPE_VOLUME>
115.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$