57390449
  -OEChem-04252405133D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.9560   -0.6222    1.1129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -1.9051   -0.9807 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    1.3269   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.1768    0.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    3.8028   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.5916   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.4614   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2418   -0.8520   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -1.3588    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -1.6951   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.9273    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    0.8717   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -2.7090    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -3.0451   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.3070   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    1.5875    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -3.5522    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -0.7699   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    1.1245    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -0.0542    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774    0.7059   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.9337   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    1.1739    0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -0.7117    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -1.3173   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -3.1037    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458   -3.7023   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -0.8609   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.5123    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -4.6035    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    1.6936    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    4.1278    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  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 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57390449

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.66
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 0.18
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 0.14
7 0.34
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
6 12 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>
036BB57100000001

> <PUBCHEM_MMFF94_ENERGY>
51.8139

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18050557736716684912
11578080 2 17749948856258322205
12506688 2 18191307078733356922
12553582 1 18339079276684990646
12788726 201 17542242167844294346
13140716 1 18194683893527241058
13533116 47 18335997415271634603
13583140 156 18336278915918012713
14178342 30 18343010078077941080
14787075 74 18114180805528595234
14844126 61 17469583128003718314
15375462 189 18409735027836142702
15422964 175 18122062000979561686
16752209 62 17109596372349328036
17138139 8 16906347778485099543
19591789 44 18410004477643052340
20291156 8 18192437359364780554
20442098 301 18271807856952760031
20559304 39 18340776961303200453
20645477 70 18336254739251568255
21421861 104 18340779203803701923
21731516 1 18045508503922024962
22445834 79 18412834577127305125
2255824 54 18337118976396721324
23184049 29 17904762176819284014
23558518 356 17619345850502715980
23728640 28 16822196101664553194
3091708 16 9215717782479395792
3117164 225 18051158938028887449
31174 14 18334860506677907055
352729 6 17331401385749694556
7097593 13 18341902835756964977
7364860 26 18342464763223469420
81228 2 17474098805221289364
90316 7 17906737999029599307

> <PUBCHEM_SHAPE_MULTIPOLES>
388.58
6.51
4.39
1.22
6.82
2.5
-0.11
-4.25
-2.22
-3.94
-0.19
-0.05
-0.39
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.394

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$