2730
  -OEChem-04252409333D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.9172    3.2461    0.8337 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -0.0500    0.1265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -2.3366   -0.7952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -0.8184   -2.3899 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -0.2496   -0.5245 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.4188    0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269    0.4046    0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.8507   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -0.5569   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -2.6034    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    1.6786   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.6685   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -3.5139    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    2.0484    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.7055    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074    1.4704    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.2228    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -0.7481   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -3.1151   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242   -2.3441    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    1.6467   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    2.4205   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -4.4400    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -3.0158    2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -3.7632    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    3.0290   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    2.0694    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173    1.3039    0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    2.2602    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2730

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
10
23
20
12
6
30
3
8
25
9
16
28
5
13
14
19
29
24
27
18
4
21
26
17
11
2
7
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.28
11 0.28
12 0.39
15 0.18
16 -0.15
17 0.18
18 0.49
2 -0.18
29 0.15
3 -0.18
4 -0.68
5 1.49
6 -0.55
7 -0.55
8 -0.35
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 9 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00000AAA00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1474

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261950855405379588
11578080 2 17823404999138125972
12788726 201 17917714552891664945
13032168 30 18198911502835184027
13140716 1 18052824933898962545
14022347 108 18198931161575782855
14787075 74 17979069706565244828
15375462 189 18411136952775475691
15852999 172 17385730222451879402
20510252 161 17988371351878011993
21421861 104 18335701585517305531
21524375 3 18271809060097510252
23402539 116 18269551809632541164
23557571 272 18059588978608155124
23559900 14 17771915930249597622
23598291 2 17755037301524365878
34934 24 18343301496246605797
4340502 62 17531252768605848923
474 4 18187936122338733580
5104073 3 18336273319406880193
58051976 100 18046630001714132173
58051976 378 18343586265131273996
59755656 215 18201167589727980876
6992083 37 17472136172380228178
7097593 13 17976536109647364746
7364860 26 18338517422454573250

> <PUBCHEM_SHAPE_MULTIPOLES>
361.15
7.99
3.63
1.33
0.98
0.96
-0.52
-1.96
0.11
-1.92
1.78
-0.98
0.98
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.593

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$