46947972
  -OEChem-05132415113D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.8286    2.5781    1.1696 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.9103   -1.5642 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -0.5201    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    3.0252   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    2.2988    1.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.6640   -2.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -1.1369    2.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -2.7661    0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.0409   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -0.7100    1.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.6954   -1.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2549    1.6759    0.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5643    0.7963   -1.3780 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4750    0.2306    0.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8242   -0.6007   -0.7865 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8869    0.1258    2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.4021   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -2.0228   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -3.1124   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.8772    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800   -0.4287    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.2823    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194    1.6390    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3060   -0.4504    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0403    2.2631   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    0.1737   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943    1.5305   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.3604   -1.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.2702    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.2700   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492   -0.2391    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   -1.1160   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.2096    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    0.8932    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.5755   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    1.6919    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    0.2515   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -1.1795    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -3.9927   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -0.0136    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -1.3742    2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.1647    2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -1.5085    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    3.3196   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0474   -0.3968   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8114    2.0162   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947972

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
57
39
23
120
116
24
74
117
90
2
76
43
20
87
36
50
3
41
133
110
33
75
94
109
30
21
89
92
68
95
62
25
78
12
115
14
113
65
37
73
10
122
27
54
126
114
56
4
51
125
9
101
106
105
88
13
100
112
124
46
72
17
67
82
60
59
8
6
11
123
85
31
63
38
55
102
58
66
79
15
130
70
7
93
107
71
69
48
108
81
61
84
18
77
118
34
132
49
44
19
97
53
40
128
103
86
104
111
83
96
64
29
5
131
16
28
47
32
22
129
42
80
98
26
119
91
45
35
121
134
99
127

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.73
11 0.28
12 0.28
13 0.28
14 0.28
15 0.46
16 0.28
17 0.2
18 0.14
19 -0.11
2 -0.08
20 0.72
21 0.44
22 -0.14
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.56
35 0.4
36 0.4
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.37
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.68
6 -0.68
7 -0.68
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
5 2 9 17 18 19 rings
6 22 23 24 25 26 27 rings
6 3 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
02CC5E8400000001

> <PUBCHEM_MMFF94_ENERGY>
55.9728

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.147

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18200889472824747379
10670039 82 18268452199051939884
10692045 39 13334738978210436497
10763959 59 18336555919253506790
10928967 22 9006770948092607145
11796584 16 10879725234423704627
12107183 9 18187915158756427490
12422481 6 18041271097714273485
12596602 18 17386006225661237297
12633257 1 17530965782484847382
12788726 201 17688875654303191818
12838863 1 18341313531847233619
13914758 101 12468635063481935243
14251758 9 13262392263768824267
14251764 38 18263652779531344229
14420673 8 8718829812671852449
14468879 13 18335436685325922227
14848178 96 18341907268062766655
15537594 2 10087633802162510885
15669420 48 15266479851378526951
173720 79 18409440401796510283
20715895 44 18335981957230914857
21095088 737 18201731630613572881
21304303 282 17272823602515984798
21591331 117 7853571361295186899
22149856 69 18129963212866905595
22950370 63 9799690407256701247
235170 7 16128380320538463293
23559900 14 18195541302450113599
2838139 119 18040988519769763685
3117164 225 18040150717035974890
312425 83 14404640756858516240
341906 21 18341337798232977882
4371632 12 14330571275648537538
44317340 157 17703242698233581619
513532 50 17560806477118861630
6328613 192 18189070793069584716
6371009 1 18341323423067524937
67856867 119 18196649597597077339
7808743 9 17981059809953756636
8509985 295 18410007741464789192
9981440 41 18260552191491229707

> <PUBCHEM_SHAPE_MULTIPOLES>
516.19
14.18
3.48
1.94
9.89
0.88
0.05
-8.24
2.37
-0.34
-0.99
-2.67
-0.33
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.352

> <PUBCHEM_SHAPE_VOLUME>
294.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$