1303
-OEChem-10042218573D
22 22 0 1 0 0 0 0 0999 V2000
1.3583 1.4920 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 -1.4161 1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 0.6101 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 0.1581 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3781 0.0852 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -0.7697 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 1.2191 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 -1.1170 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 -0.1761 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 1.1509 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -1.1853 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0980 -0.0513 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 -1.8326 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -0.5921 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 -0.5634 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 2.1656 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -2.0216 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 2.0326 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -2.1220 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 1.5472 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1565 -0.1049 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2966 -1.5874 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 2 0 0 0 0
8 17 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1303
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
1
2
6
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.4
21 0.15
22 0.5
3 -0.57
4 0.48
5 -0.14
7 -0.15
8 -0.15
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 5 7 8 10 11 12 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>
0000051700000004
> <PUBCHEM_MMFF94_ENERGY>
29.8396
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059576931635657627
11031198 65 14189301511885321784
12326174 3 16008754602065731498
12423570 1 14889341122205369572
12524768 44 18202850958819460949
12932764 1 17676783027882979549
13839132 238 17774442676726814785
15219456 202 17489592238136907982
15775835 57 18412545388209918289
16945 1 18187372016985894215
19973954 147 17274549715263906145
20559304 39 18186527587607892065
20645464 45 17775283841919031355
20871998 184 17702097169888684479
21040471 1 18199480869849592317
22445834 79 18187920638686031259
23552423 10 18261403290198645527
2748010 2 18129395834147573749
29004967 10 16153705414340831948
3248919 1 18343308080436751805
369184 2 18341038658261429283
5084963 1 17987537926063238565
8030462 33 17749683942907164317
> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.16
1.45
1.2
1.14
0.01
-0.04
-0.2
0.88
0.24
-0.11
-1.03
0.15
0.1
> <PUBCHEM_SHAPE_SELFOVERLAP>
478.379
> <PUBCHEM_SHAPE_VOLUME>
130
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$