5281548
  -OEChem-10171908103D

 54 55  0     1  0  0  0  0  0999 V2000
   -1.0221    0.6666   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.1380   -1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610   -0.1344    0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    1.8488   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -2.3394   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.7217    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -0.2858   -0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3297    0.4758    0.0629 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0034   -1.9911    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -0.4759    2.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390    0.3495   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    0.4042   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374   -0.2594   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    0.6208   -0.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2283   -1.7481   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.8021   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.9274    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.6266   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.1033    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -1.2192   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    2.3005    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -0.2466    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -0.6245    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    0.5872    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013    0.2634   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3535    1.7426   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.8956   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.4498    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -2.8343    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -1.9340    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -2.2327   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.2284    2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    0.5119    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -0.5381    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    1.4379   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215    1.3312   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.2942   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0418   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -2.0847    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831   -0.8162   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -1.5024   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    3.0301   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    2.3911    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880    2.5726    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -1.0470    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428    0.6382    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439   -1.6836    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    1.1825    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072   -0.1387    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7442    1.2256   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3488   -0.1020   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3589    2.1966   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4445    2.0766    0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2071    2.1456    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281548

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
148
147
90
149
105
22
134
39
79
82
91
78
97
127
55
117
19
40
128
143
44
85
125
131
87
124
138
33
74
35
140
102
76
126
109
99
18
101
43
120
12
115
94
7
103
60
59
58
89
56
113
111
37
137
119
71
57
61
21
141
142
75
2
27
31
16
106
95
104
24
100
62
145
116
23
93
112
8
63
110
129
25
41
80
122
132
66
49
47
50
84
6
38
17
67
28
144
51
65
81
53
69
14
136
72
123
118
52
70
11
107
20
73
32
10
64
135
68
30
5
139
108
133
3
46
121
26
98
34
146
42
4
36
13
9
114
86
88
15
83
96
130
54
48
29
77
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.09
11 -0.19
12 0.72
13 -0.12
14 0.42
15 0.14
16 0.06
17 -0.28
18 0.71
19 -0.12
2 -0.57
20 0.49
21 0.14
22 0.28
23 -0.29
24 0.28
25 -0.29
26 0.14
27 0.1
28 0.1
3 -0.43
35 0.15
4 -0.57
47 0.15
5 -0.57
51 0.15
6 -0.19
7 -0.06
8 -0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 15 hydrophobe
1 2 acceptor
1 26 hydrophobe
1 4 acceptor
1 5 acceptor
3 6 9 10 hydrophobe
5 14 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050970C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5544

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18131353003014456324
10165383 225 16702305650504182175
10299344 5 18273496784338531238
106641 1 18202286931246025155
11135926 11 16732974340959480963
11315181 36 18409733959048883585
11719270 70 14707202219623362784
11963148 33 15574713642358065146
12166972 35 9799687099863416687
12236239 1 18260269646713642501
12516196 113 17385723595143385213
12596602 18 18334859398592247233
12838862 33 17604416484046996243
14123256 10 16443063898276307642
14251764 18 16630807690277654974
14251764 46 18410293609686374761
14341114 176 18341899579844518421
14849402 71 18264213685365831980
14856354 85 18271812357956946327
14933364 13 18343866615243167320
15142383 8 17561362872978523496
15183329 4 15554447388263677138
15461852 350 16845568738897010157
15537594 2 17603862312922761059
15716309 27 18186801387641529654
17834072 8 13183022921426729654
21150785 3 11240000053212519940
21521721 280 17822013159594172136
21792961 116 16916793942455384404
22224240 67 17894630365973718698
23035841 295 18408322198338991714
23536379 177 18273496759001049102
23559900 14 18342170116246732993
23576562 1 15481810437228823192
3009799 131 11959732664157902602
34797466 226 17775011193538237076
4073 2 18188776162149376586
4325135 7 18408604768964658740
4340502 62 15864066577185438794
5104073 3 17096069282856846368
5758199 1 17967533484790938560
59682541 35 17313108591986966760

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
22.1
1.74
1.19
11.48
0.1
-0.19
-5.02
-1.42
-0.96
-0.12
-0.12
0.16
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.369

> <PUBCHEM_SHAPE_VOLUME>
293.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$