71167805
  -OEChem-05042419113D

 31 31  0     0  0  0  0  0  0999 V2000
   -3.4431   -0.5080   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -0.0382    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    0.2687   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    0.7395    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -0.3783    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3547    1.9860    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.7771    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.4539    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.3390    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -1.5717    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -1.6095   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    2.6297   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.0013   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.7688   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    0.2651   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    2.7149    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    1.7647    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    1.7071    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.4033    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -1.3130    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -2.4780    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.5710   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    2.8863   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    3.5497   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.9651   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173   -1.6282   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877   -2.5224    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811   -2.0993   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028    0.1989   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    1.2825   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -0.4607   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167805

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
13 0.66
14 0.28
15 0.28
18 0.15
2 -0.43
21 0.15
22 0.15
3 -0.57
4 -0.14
5 -0.14
6 0.14
7 -0.15
8 0.08
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 3 acceptor
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
043DEF3D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8501

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18196369225783273103
11206711 2 18341038662725305429
12032990 46 18199183082761606515
12186901 62 18343584018762787413
12251169 10 9295293845702438674
13380535 21 18128258879016094579
14614273 12 18338235960309763701
14993402 34 18041275551642942246
15775835 57 18188494566755286792
16945 1 18410845590731406171
18186145 218 17988641865902744776
187816 3 18261389000953669659
19433438 38 17918279740375165774
1986462 14 18202286883605668040
200 152 17749387104616424339
20300324 65 18412547630130085828
20645476 183 17895469331811143427
20645477 56 18340212903396280240
20645477 70 16988575576523869542
20871999 31 18343018886955670469
21029758 27 18264772232871441763
21501502 16 18266170630772375075
23402539 116 18412821412715011046
23557571 272 18059582381733164180
23559900 14 18059575729704425202
23598291 2 17823686478567883690
2748010 2 18127406753178192571
3268164 11 18342170072563564253
53812653 8 18408317774633505323
559249 180 18266173938562103938
573450 72 18335972083201185818
603831 33 18261661632228740651
68521 5 18410848885208425917
77492 1 17967807224341703642

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.87
2.08
1
8.73
0.83
-0.05
0.08
-2.65
-3.07
-0.34
0.26
0.13
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.989

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$