17
-OEChem-09042100283D
19 19 0 1 0 0 0 0 0999 V2000
3.5177 -0.1791 -0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 -1.8572 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6279 -0.8671 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -0.8606 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.5684 -0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2120 0.1813 -0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2590 1.4792 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 2.2380 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0956 0.1467 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1793 1.6173 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -0.7440 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 -0.5860 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 0.3744 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 2.1042 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4582 1.2896 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 3.3136 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 2.1298 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 -0.7709 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 -1.3524 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 17 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
17
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
3
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.14
11 0.66
12 0.72
16 0.15
17 0.15
18 0.5
19 0.5
2 -0.57
3 -0.65
4 -0.57
5 -0.7
6 0.31
7 0.14
8 -0.29
9 0.44
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 2 11 anion
3 3 4 12 anion
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0000001100000001
> <PUBCHEM_MMFF94_ENERGY>
20.9278
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.719
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342446024518228672
14128692 85 18342460360929314500
161256 15 18342450486957964288
16945 1 18338236097316375828
20201158 50 18260545645032382131
20645477 70 18198898305060527791
20653085 51 9799113206438086206
20711985 344 18042389262622814685
20871998 184 18129381492745454645
20871998 22 18200607924759869830
23552423 10 18334580148208252460
2748010 2 18340760481646048308
3312278 4 18334017159594564802
81228 2 18193841439971598529
> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.38
1.93
0.81
0.36
0.84
0.07
-2.27
-0.12
0.19
0.24
-0.4
-0.14
-0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
453.359
> <PUBCHEM_SHAPE_VOLUME>
123.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$