47352317
  -OEChem-04252408573D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.4228    3.6085   -0.5503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259   -2.6199    0.9959 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.5794   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -2.6927   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -0.5925   -0.9665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -0.7950   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.3739   -1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    0.3051   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018   -1.8322    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261   -0.2599    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -1.7533   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -1.1008    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    2.2564    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.9079    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    1.1078   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -0.8149    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    3.6015    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    1.9207   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284   -0.0020    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800    1.3657   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -1.3333   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    0.2584   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6393    0.4301   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -0.3056    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    0.1438   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    1.6625    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8494    2.4006    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -3.8230    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.5508   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -1.8738    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    4.2043    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    3.4757    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    4.1508    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219   -0.4342    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    1.9865   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47352317

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
49
81
33
79
36
47
27
30
3
22
66
72
50
78
13
54
80
69
51
84
26
77
42
43
8
10
48
86
7
28
46
65
60
53
76
57
29
44
23
35
45
12
2
38
68
82
63
52
37
71
15
58
11
59
74
14
31
25
20
61
21
32
67
62
9
34
41
75
5
40
73
16
6
19
85
83
70
4
56
18
24
64
17
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.05
11 0.72
12 0.33
13 0.28
14 -0.11
15 -0.15
16 -0.15
18 0.18
19 -0.15
2 -0.08
20 -0.15
25 0.37
28 0.15
29 0.15
3 -0.56
30 0.15
34 0.15
35 0.15
4 -0.57
5 -0.73
6 -0.57
7 0.3
8 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 2 6 9 12 14 rings
6 10 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
02D289FD00000001

> <PUBCHEM_MMFF94_ENERGY>
32.9983

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18263638623777793746
10670039 82 17969243178085370780
11112241 14 16915084364556170752
12173636 292 18334862714349697903
12403259 415 18268726072347674398
12549972 3 17968680245375823514
12596602 18 16081662191638367204
12633257 1 16226045643402802948
12769317 202 18202277026867097400
12925494 130 18192710038876982853
133061 13 17697010889329089744
13402501 40 18342174518287875200
13965767 371 17822561708279345158
14251757 17 18343304768801228216
14251764 38 18341328890466012352
14468879 13 18262242239024344178
14739800 52 18334845122094386938
14848178 96 18337390439809965652
1768 85 18199759192178325249
18681886 176 18053374410266195778
20398071 114 18410851045023880456
20645477 56 18335993020592032679
21049683 118 17676481705978342051
21315764 268 18409442600888357012
21388113 180 18270118058189852808
21452121 103 18336541625834648890
21475661 188 18341610482034327176
21734292 116 18411135814388037709
23227448 37 18271243949015591839
23559900 14 18195806267366855530
2838139 119 18271519884022489268
34797466 226 17846786195891840959
43658 37 18412545418364632534
4371632 12 15479840211550026568
474 4 17604165739271359319
5104073 3 18115596941807653835
6328613 192 18041293131967173006
633830 44 18192431866587178831
67856867 119 18189326875651534539
7808743 9 18193273212115118304
84936 182 18264772047502026434
9981440 41 18186241723454609347

> <PUBCHEM_SHAPE_MULTIPOLES>
395.61
11.55
4.35
1
4.38
2.24
0.01
9.93
0
1.4
1.19
0.94
0.14
2.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.347

> <PUBCHEM_SHAPE_VOLUME>
232.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$