70158593
  -OEChem-04262407263D

 28 28  0     0  0  0  0  0  0999 V2000
    4.2223    0.1423   -0.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    0.2430   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.3170   -0.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    1.5053    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.4364    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    0.7142   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.1286   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -0.6845    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -1.2494    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -1.5274    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    1.3150   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    1.0410    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.1183    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -0.7612   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193   -0.9974   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -2.2475   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.5840   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -0.9315    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -1.9454    0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244   -2.3999    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.6257    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    0.7873    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724   -0.3936   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0797   -1.7651   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -0.7689    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5554   -0.5857   -1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -2.8354   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7197   -2.7043    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70158593

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.15
11 0.48
12 0.72
13 0.42
14 0.28
15 -0.29
16 -0.3
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042E890100000003

> <PUBCHEM_MMFF94_ENERGY>
43.3005

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18273494581072847967
11578080 2 18198036193344872553
11806522 49 18411135874279845712
12403260 363 18113897131518098804
12553582 1 18408315601817714971
13675066 3 8790883003576744948
14123255 352 11530478939212103231
14576447 43 18335134323485543563
15501527 24 18260552251098135574
15757776 16 18259697900160900715
16945 1 17822869588831211656
1798214 20 18337378427303247647
18186145 218 15357974521809685689
18915474 69 18410009953061846519
193927 3 18201728396271285479
19422 9 18270403776350956962
200 152 18040999518352755348
20281475 54 18339637832918269739
20291156 8 18341887541668587167
20388580 30 18267581484990518005
20671657 53 18335979861360617341
20871999 31 18114452401842739053
21054139 6 18334855035143260166
21256008 61 18335418001854018405
21501502 16 17606959491085747800
21634736 98 18265610077505565831
21637258 2 17561074813258052047
221490 88 17971478652702327003
23402539 116 18411138021752801486
23402655 69 17968371239431261373
23559900 14 18130776876455260249
2748010 2 17681017354609723192
2871803 45 18259699008183322350
3286 77 18131633396145153296
33382 64 17203340970468674342
351380 3 18342455984885485511
57003041 33 17385446509976425508
57096353 35 18040725735905045766
603831 33 18113613439504475915
7495541 125 17132110264993038490

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
9.58
1.93
1.1
1.43
0.06
-0.22
-5.82
3.37
1.46
0.04
0.11
0
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.65

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$