20486
  -OEChem-04162414433D

 39 42  0     0  0  0  0  0  0999 V2000
    0.0229   -4.5922    1.5614 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.0764   -1.6283 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    2.2972   -1.7280 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    0.8502   -1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.3423   -1.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654    2.1484   -2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -4.9539   -0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628    0.5160    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.3095   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.2389    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.3485   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -1.1144   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.3603    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.0847    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    3.3078    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -2.1011    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.2992   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -1.4228   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.0663    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.0406    2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    3.1443    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -3.3932    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.2529   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -2.7148   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    1.1127    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -3.7000   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    0.4531    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.2378    2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    4.1507   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142   -1.8773    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.8486   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -0.6725   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.6064    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.9255    3.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    3.8721    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -2.9385   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.6687    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -4.9711   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000    1.0489    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 38  1  0  0  0  0
  8 27  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 30  1  0  0  0  0
 17 23  1  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 25  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20486

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.14
11 -0.01
12 -0.14
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.18
23 0.18
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.15
29 0.15
3 1.49
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.46
5 -0.65
6 -0.65
7 -0.53
8 -0.53
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 3 4 9 10 11 rings
6 10 11 14 15 20 21 rings
6 12 16 18 22 24 26 rings
6 13 17 19 23 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0000500600000001

> <PUBCHEM_MMFF94_ENERGY>
69.4849

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17401543492997852025
10764073 3 15872728404739159885
11069576 57 17841957183852177767
11578080 2 18050838923551454136
11582403 64 16413488259565745936
12160290 23 17544195338519000799
12553582 1 18049720716231829439
12788726 201 16683706006628713791
13004483 165 17547576980913719275
13140716 1 18269832167469335970
133893 2 18410008819380117931
13533116 47 18339372890341540787
13692114 37 18123752216982940843
13911987 19 17247291748544361598
14178342 30 18268144443576000169
14787075 74 18343026545499615870
14863182 85 18267294525066335127
14955137 171 17770530567559167651
16752209 62 17472410431906976198
17980427 23 16269654284595129369
17980427 26 18058998571108113132
1813 80 18118127969829090771
20567600 347 18056746861583394055
20587220 46 15450683237508687155
20600515 1 16482481187989449553
20691752 17 18270408316221709321
21033648 29 13120486020401914501
21120745 212 17478636524200663366
2255824 54 18412830166159118343
23366157 5 18342171155211677833
23419403 2 17838313208653535800
23559900 14 18188220814751877049
25222932 49 17055521712739909159
283562 15 17760101613891861730
3380486 145 17836060300521659603
352729 6 17689150536361742927
376196 1 16700603735137945185
4409770 3 17402888324383076074
469060 322 17539435140840141306
497634 4 13607694886952366882
59554788 281 18054497281940779097
9981440 41 17842266257707651816

> <PUBCHEM_SHAPE_MULTIPOLES>
533.89
6.09
5.78
2.16
1.29
9.44
-0.15
-6.83
0.82
4.6
0.36
-1.5
-0.79
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.433

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$