53672
  -OEChem-10091909273D

 43 44  0     0  0  0  0  0  0999 V2000
   -1.7655    2.1497   -3.0981 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9290    0.4686    2.1553 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    1.1875    0.3671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -0.7334    0.3433 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    3.0546   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.5674   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -4.8662   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -1.5064   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    0.3485    1.9877 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7425    0.6243   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -2.8087    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.7308    0.7993 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5548    0.5137   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.4806   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.1016   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    1.3050    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    2.4396   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    3.2718    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    1.2080    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.6841    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    1.9759   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.2878    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.3601   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.6721    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.9305   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959    0.5489    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5096   -2.9942   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -3.5075   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -5.5026   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -6.9963   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.4947   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    4.3465    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    3.3139    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.6529    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    0.9958   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    1.5648    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -3.4176    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -3.2731   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -5.2909    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -5.1175   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -7.2227   -1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -7.3932    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516   -7.5153   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 25  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  CHG  2   9  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
53672

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 -0.57
12 0.91
13 0.09
14 0.08
15 -0.15
16 0.13
17 0.08
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.63
26 1.16
27 0.34
28 0.66
29 0.28
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.34
5 -0.17
6 -0.43
7 -0.43
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 13 14 15 16 18 20 rings
6 17 19 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0000D1A800000001

> <PUBCHEM_MMFF94_ENERGY>
80.2814

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17907251686431206154
10675989 125 16319782608800618441
11227688 84 17548127836266213350
114674 6 18266187144847619035
11513181 2 17986406683223128399
12156800 1 17617695435988500980
12596602 18 17275101717846979737
13140716 1 18196365038818017360
13402501 40 18261961760200652625
1361 2 18411420592705970851
14863182 85 18337123258774319876
14866123 147 18338785789523737386
15483637 11 17979074113133586163
16728300 4 17389636641521407730
19591789 44 18195247716076435270
1979834 28 18263384550402359009
19930381 70 18266182716984107449
20028762 73 18272930556929535047
20511986 3 17560221541339381317
21133410 38 18201452398079964891
21197605 99 18196379328052742427
3383291 50 18195521490662860562
3737641 26 17692550913388417374
3882209 13 17036942873586009051
404807 14 17186445643379106609
469060 322 18187911907307415951
5309563 4 18051417262451253367
613672 6 16966869858869860267
653340 110 17621597641199244816
66674814 147 18120914347744035895
86090 222 18265919998166936795
9777508 108 18197210562942675018

> <PUBCHEM_SHAPE_MULTIPOLES>
551.37
9.53
7.67
1.52
0.65
20.97
-0.61
-5.33
4.32
2.64
-1.57
1.25
-1.37
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.776

> <PUBCHEM_SHAPE_VOLUME>
309.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$