70587067
  -OEChem-04252412543D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.9557   -0.0907   -2.8643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -3.4650    1.1775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    1.0099    1.9846 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -1.0210    0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -2.4393   -0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.6656   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136   -0.8557    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745    0.2096   -1.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    2.4274    1.5875 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2273    3.1783   -0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    2.6841    0.4423 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3296   -2.1258   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -3.2456    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -2.5651   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.7250    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.1655   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.0878   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    2.4047    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    0.9169   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    1.9072   -0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873    3.3949    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569    3.1465    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.4552   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -2.1197   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.4480   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.1456    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.6608   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -1.0671    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -1.9704    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -4.1285    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -2.9120    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -3.5417    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.9450   -2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587   -3.5865   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -2.5563   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -0.0455   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    4.3657    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    3.9215    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -2.7567   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842   -2.3199    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.0733   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -2.3662   -1.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -1.2942    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70587067

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.52
11 0.91
12 0.34
15 0.66
16 0.09
17 0.63
18 0.13
19 -0.15
2 -0.18
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.28
25 0.18
26 0.19
27 -0.15
28 -0.15
29 0.18
3 -0.19
36 0.15
37 0.15
38 0.15
4 -0.43
42 0.15
43 0.15
5 -0.43
6 -0.17
7 -0.57
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
3 12 13 14 hydrophobe
6 16 18 19 20 21 22 rings
6 23 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
043512BB00000001

> <PUBCHEM_MMFF94_ENERGY>
94.8876

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.755

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16605744022112370300
114674 6 18117846727213449443
11552529 35 17201904947662385999
12553582 1 18341342097611325071
12633257 1 18270697363409768713
12788726 201 17908409261152208593
13140716 1 18341618079483554657
13911987 19 17901951073401155189
14787075 74 18334863784223380478
14790565 3 17688875662507881236
14863182 85 18119258508358609581
14955137 171 18060423470006223422
17349148 13 17750245720593366354
20028762 73 17479460487606079351
20775530 9 18113619023553428059
21315759 227 18260266330714748615
21796203 349 18124628411637910018
221490 88 18408885143923339452
23559900 14 18334003991204249605
392239 28 18339358540512959146
4616759 239 17770202883329741154
463206 1 18334304196944879491
5309563 4 18410856585927071243
5486654 36 18338244777961953721
6669772 16 18124038090533521340
9709674 26 18334846239102784285

> <PUBCHEM_SHAPE_MULTIPOLES>
547.21
10.91
4.67
1.65
0.75
0.79
-0.56
-10.16
0.38
2.28
1.09
-1.8
-0.27
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.88

> <PUBCHEM_SHAPE_VOLUME>
310.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$