458349
-OEChem-10111911293D
24 24 0 0 0 0 0 0 0999 V2000
-0.2263 -1.0233 0.0085 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 0.7076 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 -1.5035 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -0.1785 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 0.2163 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 0.9096 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 -0.3182 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -1.5184 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 1.4635 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 1.4247 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 0.1344 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -0.3142 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8651 1.0792 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.6211 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 1.8669 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 0.6151 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 -0.5667 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 -1.1041 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 -1.7053 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -1.5157 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2577 -2.3770 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 2.3810 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 2.3079 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 0.3683 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 2 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 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
458349
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
10 -0.15
11 -0.05
12 0.81
2 -0.65
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.18
5 -0.14
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
4 4 6 7 8 hydrophobe
5 1 5 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
0006FE6D00000001
> <PUBCHEM_MMFF94_ENERGY>
26.3468
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17203331117211894325
10857977 72 18342167882130197561
11062470 55 18272649056325269529
11132069 177 18411697686166952617
11769659 78 18334569135853979251
12032990 46 18341338859095337159
12932764 1 18335988583832449312
13296908 3 18343585156981926839
14144814 61 18411136931068478635
14252887 29 18130798904999441298
14325111 11 18411417319307641513
16945 1 18186809109671026424
18175812 5 18060703879082023557
18186145 218 18412266116461863221
19026448 5 16081088194865166405
20201158 50 18334855043189388754
20279233 1 18342736316867619047
20281407 28 18408325484057369617
20281475 54 18260270758862408195
20645476 183 17822589290227524054
20645477 70 18201997694620092695
21501925 9 18339634672064880939
22485316 2 18409442596519101307
23402539 116 18341039788043575974
23463225 33 18335137536094518890
23552423 10 18261678193669788333
23559900 14 18412263918161177286
2748010 2 18340761546813593060
3248919 1 17346878922933204673
5084963 1 17749953237430489358
7364860 26 18056482987187827768
8030462 33 18114755841013188718
> <PUBCHEM_SHAPE_MULTIPOLES>
239.07
5.9
1.54
0.88
2.24
0.03
-0.2
0.86
0.05
0.04
0.18
-0.8
0.08
0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
479.581
> <PUBCHEM_SHAPE_VOLUME>
143.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$