56334530
  -OEChem-04262408583D

 53 54  0     0  0  0  0  0  0999 V2000
    4.4838    1.0266   -0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.7731   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.6533   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -0.6412    2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.2422    0.9704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.7038    0.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -2.0329    0.3419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    2.0391    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    1.6633    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    3.2723   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    2.7462   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627    3.2498   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.9075    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190   -1.4813    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -2.3670   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.3774   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -2.9078    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542   -0.1572    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323   -0.9523    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448   -0.0410   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    0.4793    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    0.7115   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    1.2319    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    1.3480    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.0223   -2.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.3227   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    2.2660    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    1.6224    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.6889    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    3.3353   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    4.1707    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    3.5565    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.3641   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    2.5503   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    4.2353   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372   -0.2296    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.2576    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -1.9881    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -1.8768   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330   -3.3080   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231   -3.2517    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -2.9935    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358   -3.8944    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -2.2407   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    0.3975    2.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    0.8037   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731    1.7253    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485    1.9279    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -0.4132   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    1.0690   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.1210   -4.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.4034   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.0714   -3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56334530

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
65
56
76
50
16
31
39
42
88
79
22
25
8
101
99
67
54
62
37
91
18
40
94
60
21
107
13
93
2
52
59
36
112
14
57
97
73
71
83
53
5
104
35
74
109
3
72
92
69
89
66
32
24
98
111
55
84
64
45
106
85
70
15
81
6
103
48
20
41
68
61
1
23
90
38
113
30
96
80
102
75
44
63
105
43
46
10
82
9
7
114
87
19
108
49
77
34
33
17
110
47
95
12
100
26
27
11
29
86
51
78
28
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
13 0.57
14 0.3
15 0.3
16 0.57
17 0.36
18 0.09
19 0.54
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.36
36 0.37
4 -0.57
41 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.73
6 -0.73
7 -0.73
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
5 8 9 10 11 12 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
035B98C200000004

> <PUBCHEM_MMFF94_ENERGY>
53.3538

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18261390101098352204
11640471 11 17775287174834726135
12467345 10 17846771893561100279
12539773 59 17775569753660307841
12633257 1 18187918491455512850
13075007 39 17824290204935402449
13165053 68 18338233869578809495
13402501 40 18187926119048495724
14251757 17 17822846464315982744
14251764 3 17677033699169776359
151778 21 18115600381755009380
17921350 177 17460006639724195012
18785283 64 18261972815715452649
19930381 70 18408035208824694019
20511986 3 17774706611178603056
21033648 29 17458896063722243623
21298829 104 18272371914860233184
21475661 188 18189055305175350369
21860390 5 18200324220953699534
22907989 373 17766277961256193135
23227448 37 18342741806263500423
238 59 17828723448476474732
35225 105 17409109313959859805
3524813 1 17749667381212986990
4409770 3 14744966767250674439
445580 8 17917993832570121436
474 4 18341611490813721299
574716 61 18130493189496149279

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
9.43
3.73
2.24
2.02
0.58
1.89
3.05
-1.72
-4.5
0.1
2.63
-0.16
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.91

> <PUBCHEM_SHAPE_VOLUME>
284.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$