2526172
  -OEChem-06192423183D

 28 29  0     0  0  0  0  0  0999 V2000
    5.6410   -1.8379   -0.7858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    0.1430    0.3992 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.7547    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852   -0.5982    0.3462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.0769   -0.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    0.6993   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    0.2798    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    0.2276    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -0.1790    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    2.0364   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    1.6169   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    2.4952   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    1.0397    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -1.2354   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.3230    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -2.5037   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -1.5386    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.2230    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    2.7469   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    2.0473   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    3.5357   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    2.0784    0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   -1.5533    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036   -2.3842   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553   -3.2864   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -2.8525    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -2.4342    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.3363    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2526172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
42
49
13
25
28
41
40
21
10
3
6
34
32
17
18
33
46
2
4
30
45
14
12
51
37
9
20
50
27
29
8
47
5
39
48
7
11
35
31
23
24
36
38
26
22
43
16
52
44
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.11
14 0.2
15 0.57
16 0.18
17 0.35
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.37
3 -0.57
4 -0.55
5 -0.57
6 0.05
7 0.12
8 0.17
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 donor
1 5 acceptor
5 2 5 8 13 14 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00268BDC00000001

> <PUBCHEM_MMFF94_ENERGY>
39.4681

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18410571764716727689
11128504 68 17531541914399626230
11806522 49 18335699493915756568
12032990 46 18409729547684765304
12553582 1 18260818276776899635
12555020 224 18337942464184185879
12916748 109 9367338266901336529
12916754 54 18340770347707796368
13009979 54 18271257079137142001
13167823 11 18412543227704464778
13288520 33 18411139104063369951
13533116 47 18196932391170465195
13583140 156 15697712606284881634
13740256 8 18410294718051830646
13862211 1 18334289855790433234
14178000 29 18409449202247491452
1420 369 18411136939706152142
14576447 43 18265051512439154886
15196674 1 18410574002341876370
15342816 4 18335422361641586262
15352361 1 18409728473653018331
15375462 189 18113894940409213697
15442244 35 18410294752701875289
15536298 74 18340767160188311793
15537594 2 18187368675137906722
15880784 105 18202284714605278378
17492 89 18194682798880838295
17804303 29 18343865510993434641
1813 80 17895203172745228868
18186145 218 17023456564675413129
18222031 100 18410003351564931842
19141452 34 18341896260330566757
193927 3 18336552710955407291
19422 9 18338801238314859405
19784866 240 18411142450359975111
200 152 17748828479874229832
20281475 54 18409730668465624700
20374829 77 18336262353964956578
20388580 30 18260269680862689908
204376 136 10879986977904062440
20621476 21 17916878894195876438
20645477 70 18115581703084169839
21267235 1 18408612457019545571
221490 88 17972323077521487899
22620623 9 17096350770549342789
22950370 63 18410297999480561438
2297311 6 18269845224892348886
23402539 116 18408879611995010038
23557571 272 18200036110431805948
23559900 14 18341602776747044841
2871803 45 18186515484569419650
3004659 81 18186520986617860470
314194 84 18335706086669541651
335352 9 18409729531053548701
351380 3 18259985942200960818
4214541 1 18412262805321730873
441001 317 8358254843607671823
465052 167 18342182201562082390
5104073 3 18343301487261013561
559249 180 18412259520199308991
7364860 26 18195807598685209592
76465 3 18410006671822584463
7970288 3 18408315584153497618
83771 10 18335417958762121945
9709674 26 18117841225455028755
9981440 41 17183904108602723385

> <PUBCHEM_SHAPE_MULTIPOLES>
339.74
11.78
2.44
0.74
5.55
0.02
-0.01
-9.13
-0.1
-0.39
-0.49
0.21
-0.08
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.696

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
