54718208
  -OEChem-05102422133D

 44 46  0     1  0  0  0  0  0999 V2000
   -3.2066   -1.7177   -1.3133 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.3974   -1.2618    1.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    2.7436   -0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    2.3625    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -2.4203    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -2.4516   -1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.1290   -0.6935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.4857    0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488   -3.4611   -0.2152 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -0.1537   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.9280    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128    0.7965    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    1.9310   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693    1.6415   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.4104    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -0.6618   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -2.1917    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    1.3141    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    2.5758   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -1.9157    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268   -2.6811    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244    0.6684    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.2482   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    1.7957    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.0373   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    2.0066    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    1.0901    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    1.3201   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628    2.7262   -1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -0.1218   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -2.8392    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    3.1782   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    1.8590    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    3.2426    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -2.2932   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -3.6600    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.3452   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -1.5659    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8174    2.5542    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926   -0.7299   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1893    2.8840    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2546    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -3.1526    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810   -4.2511    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54718208

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 0.49
10 0.12
11 0.03
12 0.03
13 0.3
14 0.62
15 0.05
16 -0.15
17 -0.15
18 0.62
2 -0.53
20 -0.15
21 -0.15
22 0.12
23 0.06
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
30 0.15
31 0.15
35 0.15
36 0.15
37 0.37
38 0.45
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.36
44 0.36
5 0.05
6 -0.5
7 -0.48
8 -0.55
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 donor
1 3 acceptor
1 4 acceptor
1 8 donor
6 10 11 16 17 20 21 rings
6 22 23 24 25 26 27 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0342EF0000000001

> <PUBCHEM_MMFF94_ENERGY>
85.0441

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15250973730602295337
10595046 47 18411702122852721933
10622 236 18270661156683333975
11796584 16 17989211429910454124
12107183 9 18122910815630326449
12236239 1 18341054016795922193
12553582 1 18189321390671985163
12616971 3 18335421231526941608
12633257 1 18339359669535567399
12788726 201 17988656155021841145
13167823 11 18410576167137418221
13631057 29 18052258684914324423
13726171 33 17702402812298431016
14117953 113 17906448831545071831
14251757 5 18270966863896702359
14289585 56 17677332680269402558
14790565 3 18339649919368191121
15250474 111 18341604945183478423
15537594 2 18341902943262801539
20511986 3 18340475712387197476
20612939 158 18187368705218384605
21033648 144 18040712597310222990
21267235 1 18264499402956802025
21703447 108 17484504982962166777
21781055 127 17130728080219536953
22393880 68 18270410506823354916
23559900 14 18059845160680221784
24771293 8 18409722981587352120
3004659 81 18411418371711882998
338550 245 18269275672973359071
3633792 109 18262501642776082901
3680242 22 18267028258421561723
4073 2 18263931101817346000
46194498 28 17022629675516502724
463206 1 18334580152682229922
469060 322 14707491481497574475
5104073 3 18341898484833827433
543358 83 18407761439182732294
559249 180 18268989791813376497
633830 44 17822012007893954257
67856867 119 18411696600126153072
9981440 41 17688308314708324904

> <PUBCHEM_SHAPE_MULTIPOLES>
515.21
12.65
3.55
1.22
3.77
1.04
-0.16
0.24
-1.78
-1.23
-0.38
0.23
0.15
-3.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1102.083

> <PUBCHEM_SHAPE_VOLUME>
286.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$