71819
  -OEChem-05122418433D

 42 43  0     0  0  0  0  0  0999 V2000
   -5.6542    2.4717    1.6245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    2.9878   -1.2447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.8916   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -3.7041    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663    0.1994   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419    1.8624    1.3385 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7278   -0.1001    0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741   -0.1799    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683    0.7066    0.8559 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8171    0.2940    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -0.0211    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.6216    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.5428    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.2111   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.6379   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -2.3080    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.6063   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.8363    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.0825   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    2.1241    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.4942   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.7783   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3806   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5616    0.2986    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817    1.1782    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572   -0.9808   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.3590    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.2120    1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -1.8302   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0589   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.7301    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250    0.6301   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.9200    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -2.1605    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -1.2650    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.1018   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    2.4997    0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978   -4.1081    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    1.4895   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1921   -2.3770   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    2.1841    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.6926   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
71819

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.29
10 0.44
11 -0.14
12 0.3
13 -0.15
14 -0.15
15 0.57
16 0.28
17 0.08
18 -0.15
19 -0.15
2 -0.29
20 0.64
21 0.08
22 -0.15
23 -0.15
24 0.13
25 -0.15
26 -0.15
3 -0.17
31 0.15
32 0.15
35 0.15
36 0.15
38 0.4
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.52
7 -0.52
8 -0.66
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 13 14 17 18 19 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0001188B0000000A

> <PUBCHEM_MMFF94_ENERGY>
81.3466

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272086145606594762
10291535 26 18201446831543535905
10835480 77 18201999889279704737
12236239 1 17346597444004470382
12596602 18 18409164433510744314
12616971 3 16588317089308269015
13533116 47 18189617138579719218
13583140 156 18202565098765764511
13685833 64 12468357943016447996
13911987 19 16271924887775363213
14767858 380 15697991929509545548
15188451 53 17968938724527768867
15348495 7 18408606984798661192
17349148 13 16153715331452285575
17844677 252 18336275633966756565
19489759 90 18260268551433704389
20157964 124 17917712366784569734
20511986 3 18187356580937041275
21130935 74 18259981583595321146
21150785 3 16845563219505442293
21267235 1 13551191053341181724
21315763 129 18335140946261693580
21424621 283 18126014754784357881
23081809 10 17167870789575031118
23402539 116 17603304873158971431
23522609 53 17023770951833754204
23559900 14 18199479761379323782
23569914 2 17693605512575873808
2838139 119 18059572430088782880
312425 54 18187647977230242186
32027 91 18053677875211796142
328310 630 17561090180909857425
397830 11 18271251615732967178
4073 2 18411143536575621170
465052 167 13551481345542846802
5104073 3 18411989030884012554
5283173 99 18410014308469764901
5364581 5 18337955721994192105

> <PUBCHEM_SHAPE_MULTIPOLES>
499.5
19.56
2.61
1.46
17.1
0.58
0.08
-7.36
-5.25
-5.85
-0.71
-0.39
-0.24
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1035.551

> <PUBCHEM_SHAPE_VOLUME>
286.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$