4485183
  -OEChem-05191319033D

 38 39  0     0  0  0  0  0  0999 V2000
    0.6643   -4.7722   -0.3060 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    2.5661    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -3.1989   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -1.5252   -0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868   -0.6298    0.8578 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1740    2.6129   -1.1147 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0613    1.5513    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    3.7812   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -2.1251   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.3642    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -2.6955    0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    0.4361    0.5766 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3842    2.6866   -0.7921 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.8792   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    0.5793    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    0.2648   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.8502    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.3783    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    1.4934   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346    1.2698    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    1.5502   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.1883   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    1.4531    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.8521    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352    0.9281   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    2.6694    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -3.1396   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    0.2273   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -1.7736    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    2.5081   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    1.2693    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.5540   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.7997   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    0.1573    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.2147    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    3.6528    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.8609    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -3.3321    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 37  1  0  0  0  0
 11 27  1  0  0  0  0
 11 38  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  4   5  -1   6  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
4485183

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.38
10 -0.43
11 -0.43
12 0.91
13 0.91
14 0.09
15 -0.09
16 -0.15
17 -0.15
18 0.13
19 0.13
2 -0.28
20 -0.04
21 -0.15
22 0.54
23 -0.15
24 0.72
25 0.18
26 -0.01
27 0.5
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.37
36 0.15
37 0.37
38 0.37
4 -0.57
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 15 20 23 26 rings
6 14 16 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0044703F00000001

> <PUBCHEM_MMFF94_ENERGY>
71.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
77.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341897398243920352
10498660 4 18263911289170054846
10670039 82 18262238949701842044
10871710 139 18268702994982504455
11014199 57 17329427758372980378
11135609 187 18266155384229025925
12633257 1 18340474639130261160
12925494 130 17907572537178157593
12978246 48 18338226064657777736
13140716 1 18409164432725468251
13402501 40 18410576184528342496
1361 2 18410008879636364795
138480 1 17763459522365880402
14114211 80 18269856331234742432
1454969 45 18341045307504468839
14617045 38 18410298016697776088
14790565 3 18413392038212807609
14840074 17 18114183076690802917
151778 21 18340762650683355434
1813 80 17167860880859106861
19611394 137 17897459508419640019
19930381 70 18266736883460369993
21585483 110 18410847729836427837
23227448 37 18342171197850601727
23559900 14 17832700172008601335
350125 39 18410293584523219466
469060 322 16806151297853217982
5776283 40 18337972133981771118
7808743 9 18193833967535072904

> <PUBCHEM_SHAPE_MULTIPOLES>
493.51
12.87
5.06
0.85
0.94
3.84
0
-7.74
-2.36
0.94
0.76
-0.01
-0.36
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1047.728

> <PUBCHEM_SHAPE_VOLUME>
278.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$