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

$$$$