4186207
  -OEChem-05261302203D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.4494   -2.7862    0.1034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    2.2105   -0.3024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3418   -0.8573   -0.6110 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.5552    1.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.7975   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349   -0.3525   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.0004    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -0.2394   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097    0.3666    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -1.0666    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.1439   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -0.2394    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -0.5105    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159    1.7000   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    0.8728   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146   -1.4334   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.0732   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721   -0.2850    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    1.0810    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    0.0878    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    0.1035   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.4527    0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -1.7372   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -1.1407    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.7759   -0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    1.3059   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4186207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
98
10
105
15
100
43
16
80
3
79
47
93
104
83
52
65
46
81
4
75
49
102
38
90
5
45
48
66
25
14
78
74
77
82
63
2
55
106
54
27
76
85
95
64
73
13
67
71
26
53
103
84
6
50
39
42
61
12
70
72
97
68
36
101
24
31
56
88
20
62
44
87
19
91
92
59
35
96
40
51
99
23
21
94
7
34
86
69
9
57
22
8
17
11
58
89
32
29
18
33
30
28
37
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 0.18
12 0.77
13 -0.15
14 -0.15
15 -0.15
2 -0.18
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.37
4 -0.57
5 -0.55
7 0.23
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 donor
1 9 hydrophobe
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
003FE05F00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1054

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18412818080416410333
12236239 1 17458062655757791506
13167823 11 18187080616693703874
13214271 11 18342455949876420094
13760787 19 18333447625857543354
13897977 58 18335422348371529868
15536298 74 18339642355835876092
16945 1 18335975433438992057
17804303 29 18342457066879263569
200 152 16774076263005901490
20300324 65 18408324389020109056
20510252 161 18198625432613121329
20645477 56 18410013204425617621
20645477 70 16988007085783250134
20681677 155 18335139773951614107
20871999 31 18336255787181318997
21079973 296 18342177782530883638
21267235 1 18336835276937986147
21339142 51 18410008849365800317
22213442 358 18338518646108549213
2297311 6 18341060657152504260
23175994 123 17203612592262471384
23402539 116 18333446560731780846
23557571 272 18343309149894281516
23559900 14 18342448292118964952
2748010 2 18121210155031478143
3545911 37 18411140208466116086
4214541 1 18410575076569010046
573450 72 18187917370759296346
59345606 84 18409730664449894420
7364860 26 18197216069091345881

> <PUBCHEM_SHAPE_MULTIPOLES>
305.43
10.34
2.11
0.76
16.79
0.44
-0.05
0
0.33
-2.44
0.1
0.26
-0.02
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.183

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$