54687080
  -OEChem-04242416573D

 60 61  0     0  0  0  0  0  0999 V2000
    1.3525   -2.2236    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -3.0329    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.6115   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.3621   -0.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451    1.0312   -0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -2.0458   -1.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -1.7192   -1.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567    0.5138   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8488    1.4984    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.7361    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    1.9952    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    2.7992    0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -1.6790   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    3.3361    1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0861   -2.9554   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    4.0475    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286    0.1428   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.7041   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.9353    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.2974   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    2.1535   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.8630   -1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1354    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    0.3210    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -1.8090    1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -0.5007   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    3.2718   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684   -0.5539    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -1.6193    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736    0.2160   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    1.0229   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461    2.3622    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.0207    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -0.4478    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.2583    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    1.1545    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7358    2.6353    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    3.6379    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    2.1659   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4295   -1.1505   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -1.9589   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    2.5110    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    4.0300    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -3.6035   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -3.5146    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    4.8992   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755    4.4215    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    3.3690   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.8057   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    2.5523   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638    1.1227   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -1.8079   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -2.6555    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646   -2.4024   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    3.6537   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    2.9720    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    4.1027   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -0.4027    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -2.3041    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -2.2736    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 60  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 52  1  0  0  0  0
  7 26  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 53  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687080

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
17
45
63
108
36
22
30
131
3
104
33
85
79
96
67
126
86
95
53
64
117
94
46
119
5
76
87
6
49
9
13
8
43
18
128
114
28
69
129
115
42
77
80
41
113
37
101
21
72
47
89
100
120
62
92
61
7
10
122
51
97
118
12
75
60
35
109
78
91
19
4
15
103
70
50
59
74
130
48
2
127
27
71
88
44
31
26
107
83
11
55
32
25
125
116
90
93
56
23
38
57
82
29
16
98
68
105
65
123
20
102
54
14
58
66
99
112
111
81
84
34
24
39
121
52
110
73
40
124

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
15 0.06
17 0.12
18 0.57
19 0.03
2 -0.57
20 0.03
21 0.3
22 0.62
23 0.05
24 -0.15
25 -0.15
26 0.62
28 -0.15
29 -0.15
3 -0.57
4 -0.57
5 -0.48
51 0.15
52 0.37
53 0.15
54 0.37
58 0.15
59 0.15
6 -0.43
60 0.45
7 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
6 17 19 24 25 28 29 rings
6 5 17 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0342756800000001

> <PUBCHEM_MMFF94_ENERGY>
55.593

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.238

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 18335697196256349195
12236239 1 18411133675594421286
12596602 18 17895196636522669419
12788726 201 18341340001414122223
12838862 33 18199738164983872665
13773456 30 17615399261085065237
14117953 113 18195531390171945021
14739800 52 18128248098548526696
14784336 7 18050552230543153575
15021287 119 18040998397424339432
15420108 30 17832419796063301992
15475509 8 18338249163419546982
16993438 75 17388804289544573317
17627616 140 18050290568092317417
17818456 19 18411983546321213703
20739085 24 17821734944075438742
25147074 1 18261398866699017420
3633792 109 18041540521894311031
392239 28 18343025462983669993
5104073 3 18042118920100946522
6299153 45 18338233752222300930
6700243 42 17342685536347015191
7226269 152 18340760482067826971

> <PUBCHEM_SHAPE_MULTIPOLES>
558.39
14.4
4.44
1.44
0.91
2.38
-0.01
0.25
-3.66
3.75
-0.25
-0.44
0.17
-4.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1143.535

> <PUBCHEM_SHAPE_VOLUME>
320.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$