71167852
  -OEChem-05092406413D

 31 31  0     0  0  0  0  0  0999 V2000
    0.5251    1.7191    0.9792 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.4721   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943   -0.3057    0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.3156   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    0.6556    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -0.6182    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    1.9670    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    0.6006    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -0.5079   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -0.6809    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -1.7817    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -1.7267   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.5557   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -0.1599   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -1.7085   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500    0.1480   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    1.8460    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    2.6898    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -0.0932    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.7156    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.7375    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.6701   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    2.7129   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    3.5227   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.9021   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872   -1.4938   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -2.4214    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -2.1256   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.0239   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.2195   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -0.4178   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167852

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 0.2
11 -0.15
12 -0.15
14 0.66
15 0.28
16 0.28
2 -0.36
21 0.15
22 0.15
3 -0.43
4 -0.57
5 -0.14
6 -0.14
7 0.14
8 0.19
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 4 acceptor
6 5 6 8 9 11 12 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>
043DEF6C00000001

> <PUBCHEM_MMFF94_ENERGY>
40.2531

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18266460893331476366
11206711 2 18339632378737026173
11680986 33 17835516399239007955
12032990 46 18268989972244688219
12186901 62 18342740684754374702
13380535 21 18126850396046783643
14115302 16 18115870865773155422
14420673 8 9005966144916509500
14614273 12 18336829676268730413
14911166 2 18340482361228602351
15775835 57 18115594738257393024
16752209 62 18410281506616565691
16945 1 18339630213994647739
18186145 218 18201718414719784336
20300324 65 18412266146552852158
20645476 183 17894627097298501691
20871999 31 18342175552936623796
21029758 27 18263931093506862731
21501502 16 18191296083754508803
22182313 1 18198032933268970281
22926399 65 18339360764820805704
2334 1 17835229430862001531
23402539 116 18412541024386157806
23557571 272 18060146427098268884
23559900 14 18130224845052256730
23598291 2 17678165006540671698
2748010 2 17979622765346497219
3268164 11 18341607118309816508
53812653 8 18335416850845195587
559249 180 18264485084406898698
7364860 26 17700406163638353040
77492 1 17967809414880630066

> <PUBCHEM_SHAPE_MULTIPOLES>
304.39
7.51
2.19
0.99
7.41
0.85
-0.07
-0.66
-2.75
-2.66
-0.22
0.25
0.2
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.934

> <PUBCHEM_SHAPE_VOLUME>
177.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$