86290012
-OEChem-10111922233D
23 23 0 0 0 0 0 0 0999 V2000
2.4626 0.4686 -0.1268 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5777 -0.6625 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -0.1160 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 0.4966 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4373 1.6870 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 0.1795 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 1.3398 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 0.3020 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -0.7829 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4665 -1.0280 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 2.2192 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2524 -1.9905 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6114 -2.1128 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 0.9841 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 1.9466 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 1.2419 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -1.1357 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0132 2.6272 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 3.0577 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 1.6526 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 -2.8387 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -3.0528 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 0.4422 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
2 9 1 0 0 0 0
3 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
86290012
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
8
9
14
5
4
12
10
15
3
7
2
6
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
10 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
2 -0.27
21 0.15
22 0.15
23 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.14
7 0.14
8 -0.15
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion
6 6 8 9 10 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
0524AE5C00000001
> <PUBCHEM_MMFF94_ENERGY>
27.4585
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122623855958896255
10608611 8 18199746006749844040
11206711 2 18271513286979161287
12138202 97 17988923370590792007
12716758 59 18343022232772065538
12932764 1 18340497758569937354
13618510 140 18193555575812539861
14614273 12 18341896311759664399
14897335 6 18338510837984677043
15775835 57 18335143063749057856
16945 1 18266177408235971259
17134986 127 18338233739574593797
18186145 218 18131077004189795264
20645477 56 18342179994117430856
20653085 51 18336557074367457746
21028194 46 18409454669566675467
21296965 12 18334858264900001437
21524375 3 18335985264234153763
22802520 49 17988381302752526414
23402539 116 18130497613038066527
23557571 272 17912370032441731246
23559900 14 18059577963103152330
25 1 18198625432517889833
2748010 2 18343300400771456449
305870 269 18188207589640620450
3071541 158 17688597056774415967
6333449 129 18342175578991160225
81228 2 18123752221219294995
> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
5.35
2.23
0.92
2.89
0.19
0.18
-2.67
0.48
-1.62
0.28
0.14
-0.2
0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
496.529
> <PUBCHEM_SHAPE_VOLUME>
147
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$