39914
  -OEChem-05052416163D

 28 28  0     1  0  0  0  0  0999 V2000
    1.0604   -0.6228    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.3009    0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.0582    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.7077   -0.2912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6781    0.0340   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.3713    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.7072    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -0.6338   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    1.1887   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -0.2827    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -1.1077    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.1193   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    2.0590   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    1.0794    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.6770   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.0069   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -0.9709    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    0.3791    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    1.3799   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.8587    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    2.6764   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -0.6566   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -1.6408    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    1.9016   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692   -0.2808    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2363   -1.0149   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    0.7061   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -0.4869   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39914

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.14
2 -0.57
24 0.15
28 0.15
4 0.28
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00009BEA00000001

> <PUBCHEM_MMFF94_ENERGY>
13.0494

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18410011061110459844
12346645 6 18342176682649958500
12616999 72 18114470028019282604
12932764 1 17632001018526544629
13167823 11 18201437025969434663
14251717 144 18409729564595628651
14252887 29 18413113848448143923
15242433 33 18412826906574216439
15375462 189 18202559601070170091
15477762 27 18408604747173337060
17834072 33 18270960254284496503
17834074 16 18335423512661237971
18186145 218 17676202438551607809
20201158 50 18333453148699877530
20279233 1 17603590741976545913
20645477 70 18409727335919260199
20871998 22 18127976300222473238
21501925 9 18338226085984726096
22485316 2 18412260658122659599
23402539 116 15140951894174118591
23402655 69 18411134740767182437
23557571 272 17095516279957836901
33824 294 18335419084196502002
42 15 18410577288630213213
522135 26 18410573989794610589
581208 293 18408882966512200216
77779 3 18409731755656645077
94968 8 18408606933348854342

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.01
1.63
0.64
12.76
0.48
-0.01
1.62
0.06
-1.84
0.12
0.06
-0.03
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.972

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$