54737199
  -OEChem-05082404223D

 36 38  0     0  0  0  0  0  0999 V2000
    0.4246    2.5303    0.0966 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.1341    0.1535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826   -1.5885   -0.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636    1.1116    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -3.3895   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.7030   -0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.1908   -0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187    2.0061   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    1.0479   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    1.3335   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    0.5433    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -0.3438   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    0.5450    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.6648   -1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    1.4998    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    0.1373    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -0.3406    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -0.2209   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337   -0.7235   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558   -1.1786    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -2.1926   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2087   -2.0636    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    2.6206    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922    2.7093   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.6380    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.7495   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    0.8350    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    1.0480   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -2.3328   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.6930    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672   -0.5162   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702   -1.5632    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    0.6751    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0366   -2.7394    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -1.2473    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4674   -2.6495    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737199

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.29
10 0.23
11 -0.01
12 0.29
13 -0.15
14 -0.15
15 0.43
16 0.12
17 -0.15
18 -0.15
19 0.08
2 -0.08
20 -0.14
21 0.62
22 0.28
27 0.15
28 0.15
29 0.37
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.53
5 -0.57
6 -0.49
7 -0.57
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
5 2 7 11 12 15 rings
6 6 11 12 16 20 21 rings
6 9 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0343392F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.9854

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 13118004409504323444
11578080 2 16771806996288458274
12596602 18 17275105033155375304
12623949 98 18201447917958973126
12633257 1 15984816073650513293
13073987 5 18272089374652270993
13103583 49 17418098698065153857
13402501 40 18334860541243698667
13533116 47 18271245022931859313
13551218 46 18342458149553861647
13668630 136 18333450963015126411
13685833 64 18409731781178529145
13955234 65 18129091402476682200
14123256 34 18342743996242848750
15348495 7 12031494514984354652
15483637 11 18049721016383960334
15510800 12 17895485842414249851
15519825 34 14763765556348665869
15537594 2 18130783486045464405
17134984 74 17603583049474218258
17492 89 18196089942051805318
17857418 61 18272647943971022413
17870717 6 17167580493241883337
20028762 73 18271804584262007902
20398071 356 18411423891030032743
20567600 247 18342452664506065115
21033650 10 16515676694585258877
21197605 99 18413390960318986630
21267235 1 18342462543131475012
21623969 137 18412829092100809375
22149856 69 18342747294967954808
22393880 68 17967802809184122037
22849339 104 16081379604686711873
23424784 1240 18201165334205940838
23522609 53 18124912059816195104
23559900 14 18334285488193983677
25122255 55 18187372047261954387
2748736 6 8646476389143268286
314194 84 18343017800487265108
33382 64 18343303669078324408
34797466 226 16877948286524348109
351380 3 18201718457447813533
3663271 9 17988929959144412417
439807 62 18408885127323679859
44880568 143 17167577176883774645
46194498 28 17676484003248366165
465052 167 18273497853911813436
5104073 3 18058445409669840512
5718773 13 18190173495747798322
59682541 35 18271234011495354600
6431902 208 18411417293696067261
7970288 3 18411418440737477211
999808 66 18260837029458818747

> <PUBCHEM_SHAPE_MULTIPOLES>
432.88
19.56
2.85
0.94
11.88
1.09
-0.09
12.68
1.01
-2.47
0.11
1.59
0.02
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.87

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$