2125057
  -OEChem-04262410443D

 28 29  0     0  0  0  0  0  0999 V2000
    6.9405    0.4365   -0.2597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.3914   -1.1615 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.3003   -1.9030 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756   -2.1114    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    0.1949    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.0447    0.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    1.4685    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -0.6006    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.9420    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.2556    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    0.3601    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.0097   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.9424    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8676    0.5365   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    0.4795    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -0.8926   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    0.3365   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.4773    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432   -1.4205    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.3137    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819    1.1021    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -1.9294    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8995    0.7846   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.2801    2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2891    1.4885    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7140   -0.2352    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -1.8172   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    2.4665    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2125057

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
67
61
55
20
41
109
105
120
75
47
44
107
48
82
31
63
136
64
148
73
106
74
112
21
147
50
114
6
51
13
46
138
23
110
86
32
37
89
87
65
52
71
145
30
95
68
5
17
91
22
45
58
104
78
119
84
69
38
70
54
140
121
18
27
123
28
35
3
2
14
132
10
103
85
66
143
122
24
29
60
80
111
19
43
115
133
8
90
113
77
127
142
59
16
118
97
102
9
92
134
12
126
146
62
40
49
128
88
79
129
11
25
137
108
135
101
116
4
26
131
81
130
117
141
98
144
36
7
83
93
42
34
125
39
33
139
15
100
57
72
56
99
124
96
76
53
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.43
11 0.05
12 0.43
13 -0.15
14 -0.11
15 0.18
16 -0.15
17 0.18
18 0.16
2 -0.29
21 0.37
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.08
4 -0.57
5 -0.55
6 -0.57
7 -0.62
8 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 donor
1 6 acceptor
5 3 6 11 12 14 rings
6 7 10 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00206D0100000001

> <PUBCHEM_MMFF94_ENERGY>
35.1059

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17240203265767410144
10354089 29 14345792752116031244
10613725 11 17275386508005302942
106641 1 14129347325351787748
10670039 82 16558751175062684241
10730089 173 17203334381825052041
10803635 8 14549017684921602789
11089746 13 17704069620813351440
11315181 36 13326854456787805155
11796584 16 15195286434846321140
12091667 2 17458341953291649671
12236239 1 17632578231934266291
12516196 113 8646768897838013414
12730499 353 18113622266126921706
12916748 109 18040153994290784420
13167372 99 18201443519195205760
13533116 47 17917148300372324898
13631057 29 18269264842005238247
13964095 4 15626229004503224985
14251752 14 15913331264581795468
15183329 4 17632293462670089149
15716309 27 11963387440323248853
17834072 8 18272931635303585390
17857418 61 11458423548597496589
17870717 6 14189578555183731165
18222031 100 8646772192478816970
19489759 90 14979959172773833853
20281389 69 17676202490154720516
20374829 77 13902187093070672247
20645477 56 17967245416459472007
20645477 70 18341050723110095430
21033648 29 17895739773354376989
21236236 1 18335983185713361691
220451 1 16917068845615499007
22224240 67 17822012025786109995
23081809 10 17703504428502048463
23198884 109 17346878966283791383
23402539 116 16558747910323049297
23402655 69 18201997768051105414
23536379 177 16845574209972921942
23557571 272 16588302714474755127
23559900 14 13470395678335164307
29717793 49 16988571208420842284
3004659 81 15770055038786322914
3545911 37 18187083966361577306
4340502 62 16298102078037068386
5104073 3 18263072392147488194
542803 24 17989205940931686867
59682541 35 17240493549970101601
59755656 520 18408041831416786443
7495541 125 15357705209737259157

> <PUBCHEM_SHAPE_MULTIPOLES>
359.19
17.75
1.27
1.26
2.04
0.04
-0.21
-0.73
5.24
-2.88
0.16
1.22
-0.04
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.567

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$