4490181
  -OEChem-06191318453D

 44 45  0     0  0  0  0  0  0999 V2000
   -6.3411   -2.3729    1.1684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    0.7000    0.5266 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    2.6800   -1.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.5299    1.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -1.8285   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -2.1649    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    0.7721    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    2.2019   -0.4968 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.0564   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.2658   -0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    1.8495    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.9960   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    0.4195    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -0.6857    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    1.8383   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4315    1.1968   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0473    2.9553    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -1.0135    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367   -1.5124    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7631    0.8690   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -0.2362   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    0.8078    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -2.4728   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -1.6577    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -3.8341   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -4.0393   -0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -2.7889   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    1.9161    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.8896    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740    2.9532   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    3.9633   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    0.1752    0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626    2.0661   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -0.8945    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -2.3629    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -1.9278    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    1.4735   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -0.4780   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    1.7742   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.9086   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.0143   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -4.5880    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -4.9807   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -2.4310   -1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 22  1  0  0  0  0
  9 40  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 18 21  2  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4490181

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.49
11 0.06
12 0.06
13 0.12
14 -0.14
15 0.57
16 -0.15
17 0.57
18 0.18
19 0.14
2 -0.38
20 -0.15
21 -0.15
22 0.5
23 0.05
24 0.71
25 -0.15
26 -0.15
27 -0.01
3 -0.57
32 0.37
33 0.15
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.28
6 -0.57
7 -0.55
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 5 23 25 26 27 rings
6 13 14 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
20

> <PUBCHEM_CONFORMER_ID>
004483C500000001

> <PUBCHEM_MMFF94_ENERGY>
59.9454

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.405

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18339363084266461546
10835480 77 18336259038677504837
11719270 70 18410849984715123288
11828532 37 17097227253659243531
12596602 18 16702301286464118145
13402501 40 18334858324517866634
1361 2 18412260644710529466
14784336 7 17702093876060088689
14840074 17 17918268740963791103
15110567 62 18412545431186126940
15274700 208 17273121622666581896
15419008 42 18044633344522564741
15927050 60 17910109445747515724
20721686 56 18409445877711000942
21197605 99 18266463281243622146
21623969 137 18410856585641870908
23559900 14 18335413591492882637
23572383 38 18187649081131905811
338550 245 18265333000432766452
373842 8 18337386037980294394
437795 96 18262804093951742835
4435113 14 17968958477741350827
5047190 2 18057593468483929423
5283384 97 18342165666243564813
5309563 4 18341331076846770332

> <PUBCHEM_SHAPE_MULTIPOLES>
517.97
16.01
5.07
1.05
9.58
1.81
0.16
3.25
1.94
-5.02
-0.38
0.98
0.09
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.785

> <PUBCHEM_SHAPE_VOLUME>
299.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$