8606
-OEChem-10191916243D
24 25 0 1 0 0 0 0 0999 V2000
4.6981 0.2247 -0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 1.7181 0.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -1.1629 1.2097 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 -0.1334 -1.3203 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 2.1104 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 -2.4390 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 -0.1546 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 0.5631 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5060 -0.9485 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6796 1.3603 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -1.3580 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 0.9790 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 -1.3103 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7359 0.8006 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 -0.4098 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 0.1604 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 0.7377 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 -1.4606 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 2.3984 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 1.3963 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -2.3393 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 -1.5022 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 1.4193 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 -0.7347 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
8606
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.14
11 0.14
12 0.57
13 0.57
14 -0.29
15 -0.29
16 1.1
2 -0.29
23 0.15
24 0.15
3 -0.29
4 -0.22
5 -0.57
6 -0.57
7 -0.13
8 0.06
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
1 6 acceptor
5 7 8 9 12 13 rings
6 8 9 10 11 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0000219E00000001
> <PUBCHEM_MMFF94_ENERGY>
20.1996
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.479
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335975415906065363
11132069 177 18343295959759506592
12011746 2 18411700993682310260
12491281 212 18411987927266821241
13571099 22 17530960272178755162
14289901 80 16917068866926519103
14993402 34 18334856146990553092
15536298 74 18201435938962971984
15775835 57 18335425647201611112
16945 1 18200882781518836427
18175812 5 17917713530225016604
18186145 218 18413102874827970549
200 152 16630528431551561324
20528008 55 18341047505836205492
20645476 183 17749962174967782286
21501502 16 18194681471170805002
23402539 116 18272083911495724358
23419403 2 16258062416575221508
23463225 33 18261108547878105330
23532345 42 18337945813546325064
23557571 272 17346607399891714607
23559900 14 17846503591175220422
2748010 2 18266192779870922759
296302 2 16515686654154721822
3286 77 16057161709680372226
57812782 119 17561083617961912520
69090 78 17846778528889959727
7364860 26 18126851486489013550
74978 22 18115595992160847380
> <PUBCHEM_SHAPE_MULTIPOLES>
322.01
7.08
1.93
1.11
2.48
0.09
0
-0.81
0.6
-0.12
-0.26
0.53
0.01
-0.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
634.004
> <PUBCHEM_SHAPE_VOLUME>
193.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$