7497
-OEChem-09042105493D
23 22 0 0 0 0 0 0 0999 V2000
3.2046 -0.0141 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4698 -0.0006 -0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 0.4425 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 0.9237 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7324 -1.3553 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -0.4912 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 2.3259 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0874 -1.8309 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 0.5129 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 1.4347 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 0.6573 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5580 0.9292 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 -2.0745 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -1.4243 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -0.5284 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 -1.5057 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 2.8189 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 2.3397 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 2.9489 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 -1.3756 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.6470 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 -2.9127 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8714 -0.6154 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 23 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7497
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
19
14
2
5
17
4
11
13
22
6
12
18
21
15
7
8
16
9
10
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.81
23 0.4
3 0.27
4 0.27
5 0.27
6 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
00001D4900000001
> <PUBCHEM_MMFF94_ENERGY>
8.0886
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17544757828831429877
12716758 59 18269274560824359346
16714656 1 18409736127411061041
20871998 184 18272376385936654791
21040471 1 18194120703124112376
23552423 10 18188773967199236518
23552449 1 18412262852350093156
29004967 10 17978228592854762675
> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.34
2.19
0.65
3.01
0.64
0
-0.66
-0.08
-1.94
-0.15
-0.04
0
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
271.748
> <PUBCHEM_SHAPE_VOLUME>
102.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$