47455
  -OEChem-10091916373D

 37 37  0     0  0  0  0  0  0999 V2000
   -4.2757    2.9652    0.0227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -1.4903    0.0213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002   -3.1961   -0.0170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.2053   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0524   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    0.9930   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    2.1274   -0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -0.9154   -0.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4433   -0.0370    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6128   -1.0174    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1038   -0.7597    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -0.4099    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480   -0.2927   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.6682   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    0.9053   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    0.1037   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695    0.4358   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907    1.2496    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.6375    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.7501    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -1.4745   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    0.6381    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986    0.6059   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.6988   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728   -1.6307    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -1.4147   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -1.3688    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.0376    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.0568   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679    0.3759    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7714   -1.0137   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0329    0.3030   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.3028   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.3041    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.5268    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -0.5002   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428    1.2431    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47455

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 0.28
12 0.28
14 0.28
15 0.66
16 0.34
17 0.39
18 0.18
19 -0.15
2 -0.18
20 0.18
21 0.49
3 -0.18
37 0.15
4 -0.56
5 -0.43
6 -0.36
7 -0.57
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 4 acceptor
1 7 acceptor
6 8 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000B95F00000002

> <PUBCHEM_MMFF94_ENERGY>
34.4214

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18259704489321221226
10411042 1 18194682790833832871
11315181 36 18407761426250656529
11524674 6 17131830979854070199
12091667 2 16877664534829796324
12741549 16 16917351459602523929
13288520 33 18409729573786846013
13885169 127 18411138005174390272
14251764 18 18040151804247886210
14251764 46 18410855451538227205
15183329 4 16805319998906988914
15510794 2 17988928834722960214
15716309 27 18131068255710528958
17093844 174 18408603634592607017
17492 89 18048598420002521027
17844677 252 18412550924370625577
21150785 3 17094961048719853350
21267235 1 18334579083931718571
21315763 28 18409167714776457260
21360443 120 17385722482984843642
22224240 67 16272203090424617214
23035841 295 18409167709911472530
23559900 14 18267296724633305913
246663 6 18201722856074501742
3004659 81 18113897182577483032
335352 9 18409442580246814669
4214541 1 18410856551767740933
4325135 7 18114180835313693878
559249 180 18409165507305341119
58260988 114 16589172548979796593
59521270 166 18187922847195741053
59682541 35 18060132155670933402
5969126 39 17022615356628385492
636775 8 18114470045347553019
67123 10 18409730673841695284
8209 1 18333450929077355108

> <PUBCHEM_SHAPE_MULTIPOLES>
409.32
27.47
2.4
0.6
69.07
0.08
0
10.91
-0.17
-5.79
0
-0.04
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.793

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$