85781
  -OEChem-04242408183D

 54 53  0     1  0  0  0  0  0999 V2000
   -1.1110   -0.0008    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -0.0022    0.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0044    2.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    0.0022   -0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5165   -0.0022   -0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8496   -0.2223    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.2218    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997    1.2539   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -1.2516   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.3852   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    0.3882   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -0.0002    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.0032    0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730   -0.5905    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    0.5928    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    2.5747   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.5739   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5750   -0.7272   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751    0.7329   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.0030    0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -0.8557   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    0.8572   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350    0.6024    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -1.1293    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -0.6044    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    1.1272    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.3142   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407    1.1424   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -1.3115   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   -1.1375   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -1.2350   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    0.5041   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.2395   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -0.4994   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    0.8664    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.9076    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.8722    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.9036    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5423    0.2549    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3007   -1.4890    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432   -0.2540    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    1.4897    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    3.3986   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277    2.5986    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.7706    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -3.3961   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308   -2.5982    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -2.7723    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7017    0.1714   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4573   -1.5850   -1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4884   -0.8733   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026   -0.1642   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    1.5923   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    0.8783   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85781

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
97
3
98
52
57
100
55
46
7
42
54
86
83
26
116
72
112
91
8
89
33
63
114
102
68
94
20
29
117
38
18
69
115
85
28
67
88
19
80
45
24
74
31
76
39
17
49
22
96
108
16
61
53
105
106
59
84
32
65
48
82
92
37
47
60
15
103
14
4
11
23
75
93
12
58
27
66
13
21
101
70
6
81
109
44
36
35
104
64
34
41
107
113
43
25
73
51
30
50
5
78
40
2
62
71
95
111
110
10
56
77
87
99
9
90
79

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
12 0.28
13 0.28
2 -0.43
20 0.87
3 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 18 hydrophobe
1 19 hydrophobe
5 4 6 8 10 14 hydrophobe
5 5 7 9 11 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00014F1500000001

> <PUBCHEM_MMFF94_ENERGY>
17.5286

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 16056882437615683047
11315181 36 17022625286619257081
12916748 109 18259984851495135899
13073987 5 18338517430495608865
13968360 50 18271808996121647478
14118638 360 18410573942201778187
14123256 10 18410855473013070262
14251764 18 18410573976566804528
14251764 46 18131351925658068872
15461852 350 16732993054258304026
15537594 2 15626220199841328949
18335252 98 18411984659087066863
20281389 69 15647049378974082932
20645477 70 18058736797489241502
21150785 3 18410855473013063695
21267235 1 15770060544517626491
21403212 168 13262391176968129448
22224240 67 18411980291648580810
23035841 295 13758356674253731996
23521765 1 18341895207525548097
23559900 14 10159689188407673470
246663 6 15913332411396092039
33684 2 18060701697702834570
351380 3 15769773546044167751
3545911 37 18273214209876358570
4325135 7 18410856576819659108
8209 1 16805038531939924736

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
24.96
1.57
1.13
0.01
0
0.22
0.03
-5.26
0.01
-0.53
0
0
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
726.357

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$