2406
  -OEChem-04242420313D

 25 26  0     0  0  0  0  0  0999 V2000
    4.8837   -1.4513   -0.1118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839    1.4514   -0.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    2.8289   -2.0819 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -2.8289   -2.0821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0000    1.9566 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.6692    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.6691    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.2337    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -0.2335    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -0.6224    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    0.6223    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    1.3008   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.3008   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.4114   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.4113   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    1.5120   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -1.5119   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500    0.6557   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.6558   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.9801   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -1.9805   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.8218   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.8218   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -1.6650    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    1.6651    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2406

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
9
13
14
6
7
8
15
4
10
12
5
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.08
11 0.08
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.45
3 -0.18
4 -0.18
5 -0.2
6 -0.53
7 -0.53
8 0.1
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 donor
1 7 donor
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000096600000001

> <PUBCHEM_MMFF94_ENERGY>
43.6407

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15864070979231335697
11578080 2 18123720167989706560
11640471 11 18337684099624615413
12156800 1 12388081421491725316
12173636 292 17969507176755925899
12236239 1 18410856529575018872
12363563 72 15984828154897287418
12553582 1 17967805004012572378
12714826 92 17630899389743661723
13134695 92 17386550419877559250
13764800 53 13768192896664802095
14115302 16 18131068233876970363
14250199 8 18040436632845157084
14386348 63 15770058336730362574
15375358 24 15626222411728321715
15664445 248 16903822222072135013
16752209 62 17917991638284821547
1813 80 18045220440998609170
18186145 218 17095520725222373536
18219364 16 16733269065767516992
18981168 100 16516534459039629484
20279233 1 15697999634596134063
20600515 1 17203613679058132568
20645476 183 18408038516181822051
21486144 27 17023187175114187577
21639500 275 17603859052799379330
21781051 124 18201448008449146119
221357 26 17531523183588422925
232386 152 17775278391605597762
23402539 116 17418084370196601033
23557571 272 17559378357195141387
23559900 14 17489576875439849898
23598288 3 18341336694975353351
23598291 2 18408889550681150060
238 59 17169245217427060822
25 1 17240485805916843320
3082319 5 18338799017141469195
474 4 17750517458504852604
6287921 2 16373853072786354876
633830 44 17749108919547622148
6442390 28 15357992169492793249
74978 22 18338799021436436609
7832392 63 18260827115698288197
81228 2 15553351149037023659
9709674 26 17130686440063144043
9971528 1 18334293159184480636
9981440 41 17543631285033785080

> <PUBCHEM_SHAPE_MULTIPOLES>
390.6
8.59
2.52
1.92
0
0
-0.13
0
-1.68
0
-1.65
0
0
-2.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.767

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$