70702443
  -OEChem-05082406213D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.2324    0.0738   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024    1.6052    1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -1.5726    1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.0828    0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5933   -0.6895 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3953   -0.5383    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209   -0.0750   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.4035   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.6935    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.2729    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.1002    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -1.0049   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -0.3978   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -0.7570    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    0.5320    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.0549    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.1662   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    1.5914   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352   -0.5663   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.9303    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984    1.0261   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -2.0198    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    0.1176   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.6063   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    1.1379    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513   -1.6200    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -1.8947   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    1.3825   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.5522   -2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    2.5708   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633   -1.3170   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    3.5361    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    2.9306   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    3.3697    0.5126 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  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70702443

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
54
14
59
41
86
62
10
46
17
20
85
75
61
58
81
87
84
78
6
52
51
76
19
39
21
67
28
7
13
8
29
27
38
64
3
12
30
83
40
34
79
24
53
36
2
77
22
50
15
60
63
71
16
88
44
35
80
18
31
66
72
23
37
42
68
82
48
56
26
5
65
43
73
9
32
74
11
25
33
69
4
57
49
70
55
45
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.23
10 -0.15
11 0.21
12 -0.15
13 0.09
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 0.49
19 0.42
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.06
4 -0.57
5 -0.21
6 0.09
7 0.08
8 0.21
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 8 10 11 16 rings
6 7 9 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0436D56B00000001

> <PUBCHEM_MMFF94_ENERGY>
76.3794

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18200335280773996288
11545043 162 18040719199112494883
11796584 16 17968095288046796370
12107183 9 16229677119523978225
12236239 1 15791452629831202678
12403259 415 18334290994299462873
124424 183 18411139147176618794
12507557 5 18202568405832339355
12596602 18 15068916295038233941
13134695 92 17704070711397811464
13583140 156 18410572911879742775
14294032 229 16951111882792491645
14386348 63 18412267228926971206
14573314 32 18260831462305379790
15048467 5 17749391486173929092
17349148 13 17203894062923277627
17357779 13 18201718414329712113
17844677 252 17895203224311437197
17980427 23 14979955903924303849
18186145 218 18412545423007486891
18785283 64 18196093472098756488
19489759 90 17967252001161190855
200 152 17060338504949112491
20645477 70 18059862718380388478
20681677 155 16805323296830000857
21033648 29 18338504314077385497
21065201 7 18040713697227915619
21279426 13 18190177875817614647
21641784 216 18269015145169862476
21709351 56 18130218358691394935
221357 26 18342734092655256765
23175994 123 18342185461494779860
23402539 116 17967530177107211454
23536379 177 17240483598525270298
23559900 14 18260545640753174116
26918003 58 18059863882458716291
3004659 81 17822572708266142618
4072396 5 18272079467038392698
5283173 99 18264206920380422892
67856867 119 14548441579050785522
7471813 234 16415476056018437984
7495541 125 18337120084371358282
9971528 1 17203621371555360668

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
11.9
1.8
1.27
0.6
1.29
-0.2
-0.8
-1.23
-0.15
0.37
-0.6
0.07
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.62

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$