57397473
  -OEChem-04232418193D

 29 30  0     1  0  0  0  0  0999 V2000
   -5.6593    2.0061    0.4904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    2.0817   -0.6746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.7824    1.2394 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.5613    0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.7052   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906   -3.1619    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.8306   -0.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7387   -0.1250   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.3266   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.0832    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    0.0539    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -2.3430   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    0.9864   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    0.7432    1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -0.5751    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    1.3103   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.1947    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    0.0522    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    1.9377   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.3085   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.4976   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    0.1711   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -0.2694    1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    1.3325   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    0.8959    2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    1.8183   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.4502    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    2.9176   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -3.6798   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57397473

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 0.08
12 0.66
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.19
4 -0.36
5 -0.65
6 -0.57
7 0.48
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 12 anion
6 11 15 16 18 19 20 rings
6 8 9 10 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
036BD0E100000001

> <PUBCHEM_MMFF94_ENERGY>
52.9392

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
11823591 26 18341607105820851885
12236239 1 18202280286494028137
12507560 40 17458341909972906549
12592029 89 18337952273404089107
12633257 1 17677046837537792131
12788726 201 18053931024973985463
12892183 10 16153703176916364265
13544653 18 10447927282536449305
13583140 156 17894630378969377379
14178342 30 18048860073562392056
14251764 38 17832987144712834149
15309172 13 18408885126917536957
15342168 16 18411984629001196949
16752209 62 17987222511965519343
1741750 31 18341610477285406562
1813 80 17124524489112593767
18186145 218 18412545388230977934
204376 136 18411420596657923099
20645476 183 18341611563738137055
20681677 155 18341051912863067280
21033650 10 16486710090420002408
21524375 3 18342737408063696719
23184049 59 18335699399531750196
23402539 116 17989203750388050956
23402655 69 18410012182656268796
23558518 356 17756992577217778788
23598288 3 18269549610314406038
25147074 1 18264470923498641218
283562 15 17686333574866151946
34934 24 18409165545791547072
350125 39 18266180719645051131
474 4 18341614755225827147
5048184 11 18336826493618972596
5104073 3 18115018719024484984
633830 44 18271811164082476207
74978 22 18200869707512007728
7832392 63 18337106886464547204
81228 2 17835222820849271699
8272917 22 18267305326903822635
9999458 23 18262240993389531846

> <PUBCHEM_SHAPE_MULTIPOLES>
390.45
10.41
2.72
1.2
0.79
1.89
0.08
-9.52
-0.39
0.24
0.54
-0.65
0.22
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.311

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$