53338906
  -OEChem-04262410303D

 41 42  0     0  0  0  0  0  0999 V2000
    4.3199    2.2503   -0.6403 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -2.7756   -0.1357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.9464    1.3706 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    2.1562    2.6166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -0.1191   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    1.0748   -2.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    1.3706   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.6599   -0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -1.1040   -0.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    2.1700   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -0.9669    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.3910   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    1.1503   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528    0.6984   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    1.1095   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719    1.6337    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.1705   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.0595    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -2.5395   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.2967   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101    0.5900   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.6259    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    0.1476    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -2.0683    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -1.1815    0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    2.5626   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    2.9794    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -0.9924    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -0.0068    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -2.5287    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849   -3.2183   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    0.0512   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -2.1588    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -3.0320    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3843   -1.8104    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.4172   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -1.8086   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -3.5368   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330    0.8247    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -3.1006    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -1.5260    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338906

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
25
71
63
38
17
27
41
74
51
16
31
10
26
29
43
15
23
60
28
64
33
61
69
55
68
54
58
22
36
42
18
66
6
20
39
34
56
53
5
70
14
8
40
48
19
9
45
50
75
30
13
52
65
21
37
46
72
59
7
49
44
73
57
24
67
62
3
47
4
12
11
32
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.36
11 0.27
12 0.27
13 0.62
14 0.12
15 0.66
16 0.58
17 -0.18
2 -0.18
20 0.03
21 0.18
22 0.18
23 -0.15
24 -0.15
25 -0.15
3 -0.24
32 0.15
39 0.15
4 -0.38
40 0.15
41 0.15
5 -0.05
6 -0.57
7 -0.57
8 -0.42
9 -0.64

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 3 8 13 14 16 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032DE31A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.9304

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17131821037025345434
10675989 125 16898763892548032189
10906281 52 17274553027164304353
11370993 144 12391518568002743508
11796584 16 18262514784553127267
12422481 6 18122933970210086339
12467345 10 18335699416722402782
12553582 1 17489594467256816889
12633257 1 17489032668713320591
12788726 201 17417249810642818161
13103583 49 17703237320676389107
13167823 11 18334010567120387284
13544653 18 18410013268823701429
13583140 156 18130211688765926468
1361 2 17825674619203989460
13631057 29 18342735256190142502
14251751 18 18408038498653455658
14251764 30 17897456205969467483
14341114 328 18059583520046924378
146900 427 17917152822624631080
14765038 42 17915759740948958275
14787075 74 18057324105309289244
15209294 21 12895351083927968969
15537594 2 18270407212156404631
16110190 28 18341620347342298995
17349148 13 15213298595593795772
17492 89 18336829680638180818
19377110 9 18271817830204419008
20775438 99 13194880265564429315
21033648 29 14836135398103022063
21673915 165 18409164394466154606
23402539 116 16950279577242229220
23559900 14 18410564072668164664
329604 57 18334861648901896042
338550 245 18334858316534892646
339767 52 18335129861003915063
350125 39 18410008875884456436
392239 28 17917134092340604226
463206 1 18268151053215054243
5104073 3 18410573972541278744
5312544 6 18191026901427977556
7495541 125 18272081721606157472
7970288 3 18042972175959125483

> <PUBCHEM_SHAPE_MULTIPOLES>
498.36
12.58
3.19
1.67
1.78
1.08
-0.38
6
-2.61
-1.25
-0.25
-1.15
-0.68
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.747

> <PUBCHEM_SHAPE_VOLUME>
297.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$