71172332
  -OEChem-04262410333D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.2984   -0.6797    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.9965   -2.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.0633    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -2.4369    0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    0.0320    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.3329   -0.5638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.0524    0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -0.2098   -0.6948 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2423    1.1438   -1.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9273    1.6166   -0.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9484    0.4900   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3414   -1.2127   -0.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0349    0.8797    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.2060    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -3.5177   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.3482    1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.6222   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    1.8930   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    2.4652   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.2226   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.4061   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.9085    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.7680    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.0735    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.8633   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    2.7882    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -3.3325    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -3.6870   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -4.4195    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    0.3005    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -0.4751    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    0.3283    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    1.2990    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71172332

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.28
16 0.06
2 -0.68
24 0.37
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.56
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
043E00EC00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5988

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.87

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 14273455889954979441
11132069 177 18272644662489329729
12423570 1 9533544868594091061
13024252 1 14274006668140103268
13380536 167 17756445007220238039
14178342 30 18267888124359931857
14787075 74 17774148136844666321
14817 1 15505745431038586998
14863182 85 18267325200044964759
15295992 7 17417799691348127554
15309172 13 18410285883214295720
15502708 68 18268148660675092531
16945 1 18335134297673262580
193761 8 17763749093144460289
20344682 10 18342178830323815849
20511035 2 17752507596136382585
20653085 51 16056872555159841328
20871998 184 17968649424183494036
22112679 90 17970071256201220342
27216 239 16984589996780221280
2748010 2 17973443204744248015
3250762 1 17541657214588922605
394222 165 17318211472453963965
4072396 5 18114454574990760617
427121 178 17987819439805717355
568465 68 18267326342368596249
5845 1 10729132548117675941
7364860 26 17767692659054016495
81228 2 18122325025014359954

> <PUBCHEM_SHAPE_MULTIPOLES>
289.08
4.98
2.52
1.47
1.47
3
0.48
-1.4
-2.77
-1.03
0.09
0.42
-0.65
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.433

> <PUBCHEM_SHAPE_VOLUME>
169.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$