52446296
  -OEChem-04262408423D

 36 38  0     0  0  0  0  0  0999 V2000
   -1.5693    0.9534    1.8477 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.4177    1.2359 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    0.4884   -1.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -2.5304   -1.7340 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9240   -3.8627   -0.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.4520   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -1.4896    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -2.2929    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -0.0819    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.3437    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -2.0427    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    2.2513    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.7900   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -1.3787    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    3.5819    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    2.6944   -1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.2739    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.8526   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    4.4564   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706    4.0205   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.9753   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4018    0.3568    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.2216   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -0.1169   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -3.3196    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.8765    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -2.9394    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -1.3398    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -3.0905    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    3.9292    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    2.3645   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.1047    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.7120   -1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    5.4906   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    4.7150   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -1.5899   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  1  0  0  0  0
 17 32  1  0  0  0  0
 18 23  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52446296

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.11
11 -0.18
12 0.04
13 0.23
14 0.03
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.91
22 0.19
23 -0.15
24 0.19
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.9
5 -0.9
6 -0.57
7 -0.09
8 0.14
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 21 anion
5 1 6 9 12 13 rings
6 12 13 15 16 19 20 rings
6 14 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0320445800000001

> <PUBCHEM_MMFF94_ENERGY>
56.8826

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18116435847884191027
10165383 225 17759272620652104088
10670039 82 18119268370653833988
10871710 139 18189638157510920492
11045515 52 18264767851488004103
11477941 20 18194704759333259108
12156800 1 15148768348185332668
12160290 23 18335977567473392289
12788726 201 18334846213016150979
13004483 165 18410005559452902979
133893 2 17398956466924102155
13681431 1 17905328781652659251
14955137 171 18049183329823462835
151778 21 17542518132320519760
15849732 13 18129679607407347155
167882 2 17039498662193348915
17357779 13 18268987768361897938
1813 80 18194410119680470147
20600515 1 17898000489377419234
21304303 282 17686854463798135279
21524375 3 17901952937184047195
2255824 54 17185867299313499409
22907989 373 18334017206918404780
23419403 2 17627202870300451697
23558518 356 18043522811676871811
238 59 17470158163952398789
26353 1 18196079161267304223
3060560 45 17185304349276013431
350125 39 17973453100275291939
495365 180 17468463829335079748
5252454 2 18119262666324970704
532947 4 17402052695715037748
6442390 28 17974587800796912345
6443956 14 17979632660908676177
6913067 236 17915443112166297450
7399639 24 18058442278870439010
7808743 9 18115888325511662964
81228 2 18334584554818155795

> <PUBCHEM_SHAPE_MULTIPOLES>
466.49
6.66
5.58
1.66
7.24
3.02
0.07
-5.87
1.4
-6.23
1.66
-0.56
0.11
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.415

> <PUBCHEM_SHAPE_VOLUME>
259.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$