70702447
  -OEChem-04232423403D

 46 47  0     0  0  0  0  0  0999 V2000
    0.4924    0.0529    0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.3451   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.5332    1.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -0.8940    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.0754    0.5188 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0266   -0.6839    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -1.8204    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    0.4893    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2305   -2.9278    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    0.7459    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    1.9073   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941   -4.0403   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    1.2703   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    2.4616   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    2.1369   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    0.9202   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -0.3271    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    0.4205    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.4642   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    0.0309    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011   -1.1062   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -1.8537   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -1.5126   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.2407    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -1.0640    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -0.3158    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134   -2.2294    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -1.4393   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    1.3078    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.1820    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -2.5141   -0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -3.3463    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    0.0621    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328    2.1175   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -4.4964    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9981   -3.6596   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1959   -4.8228   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    3.1355   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.5698   -2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -2.0509   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    0.5790    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -2.7421   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -2.4204   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    1.6296    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    2.6490    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    3.0951    2.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702447

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 0.21
11 0.21
13 0.09
14 -0.15
15 -0.15
16 0.63
17 0.08
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 0.42
24 0.28
3 -0.36
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.06
5 -0.21
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 17 18 19 20 21 22 rings
6 5 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0436D56F00000003

> <PUBCHEM_MMFF94_ENERGY>
73.5356

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18336556022385774551
11045977 3 18343299249847133561
11135609 201 16913671531106482776
11370993 144 18130515115562749089
11497681 19 18127972125129237134
11545043 162 18335139752408628032
11552529 35 18273215305261993299
11796584 16 17826227390158460154
12236239 1 15285651937016646740
12553582 1 17313110761024449401
13083527 12 17973154312860579709
13583140 156 18201714020809926413
13782708 43 18408603652394975074
14114206 34 16443062794760226933
14251751 18 18410299107350352982
14429380 30 18116441516962147859
14950920 106 17775012297212703971
15880784 105 18271249416925723827
18222031 100 17822006544700821728
18785283 64 18342453794705365784
18927931 339 18113625556066296531
19141452 34 18410583868836518033
21033648 29 18267850701514212248
23402539 116 16950572034465905998
23559900 14 18261670368181833524
23569914 152 12255503430902580490
23622692 118 18259989309866400877
397830 11 18270953640055875600
5104073 3 18201992240459935482
602551 16 17967535657780646402
7495541 125 18411140221493462184
8863177 126 18413670218944561274

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
14.1
3.47
1.52
7.26
2.33
-0.17
9.24
-2.88
-5.06
0.85
-0.4
-0.99
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.092

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$