60159330
  -OEChem-04252405233D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.9125    1.4259    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -2.4049   -1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.5781    2.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -0.5379    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    1.8711    0.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -1.2109    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -0.1760   -1.2763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.1833    0.1234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    1.7812    0.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7763    1.5716   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062    1.2080   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0312    0.1222   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657   -0.3676   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.2595   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -0.9838   -0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1769    1.1841    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -0.6833   -1.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.0360   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.6987   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    1.4415   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -2.1986    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.0039   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459    1.3794   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.1284   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    0.9087    3.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.5864    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    0.6510    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.8614    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384    2.2207   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    1.8719    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    1.7846   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    1.3439   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497   -0.5318    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    0.0460   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.4206   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    0.1947   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.1926    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1446   -0.0595   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132   -1.6043   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -3.0736   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -1.7831   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    2.0094   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    3.2119   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    1.1645    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.1807    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    1.3638    3.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -4.2599    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702   -3.5668    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -3.9533    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.6207    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8651    0.6558   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159330

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
11 0.3
13 0.3
14 0.57
15 0.36
16 0.66
17 0.14
18 -0.14
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 0.08
23 0.08
24 -0.15
25 0.28
26 0.06
27 0.56
3 -0.57
4 -0.36
40 0.37
41 0.15
42 0.15
43 0.15
5 -0.36
6 -0.57
7 -0.66
8 -0.73
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 4 5 22 23 27 rings
6 18 19 20 22 23 24 rings
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F56200000001

> <PUBCHEM_MMFF94_ENERGY>
60.8127

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.829

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17131839793448233640
10366900 7 17386014922938531869
11524674 6 16008738113411917659
11640471 11 18341613668393418367
12156800 1 17391889828583142603
12467345 10 18341607109862358430
12553582 1 7853571266795662645
12633257 1 18114453561600297860
13583140 156 18113059333089365449
13965767 371 17908440064594579645
14251757 17 14620514476246923874
14251764 3 17749392567714773441
14251764 38 17131264791964929440
14713325 29 17560812072907782335
15420108 30 17120304529610130512
17357779 13 12607406581158246690
20429585 67 12031782561582696986
20511986 3 18201422654492274389
21033648 29 17895737582900184828
21033650 10 16414379838952337236
21304304 249 14779276327778752329
23557571 272 17060055986100125054
23559900 14 16342587115716470006
35225 105 17463448170710385139
392239 28 18262251026938978939
404807 14 16121370753702588398
4340502 62 18040724645542599427
46194498 28 12606532452302659737
469060 322 16454624455309744989
474 4 18335419075600994036
484985 159 13046490051071581488
508706 21 15430043140690968683
602551 16 14779552309350138640
9981440 41 17918278653337373215

> <PUBCHEM_SHAPE_MULTIPOLES>
510.47
10.74
2.73
2.3
6.1
2.28
-1.54
-6.18
-0.12
0.91
-0.78
-2.35
0.35
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1080.081

> <PUBCHEM_SHAPE_VOLUME>
283.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$