90843
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -1.7949    0.8270    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -1.9619    0.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3419   -1.0208    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -1.4807    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -0.4530    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.5228    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    0.9157    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -2.1760   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -0.2391   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.9209    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    0.7414   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    2.0445   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    2.4047    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -2.9379    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.0560    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -0.8666    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -1.6830   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611   -2.4302    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -0.8600    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -0.3189    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181   -2.3255    0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.3801    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    1.3624    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.2281   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.7727   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -2.7252   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.0493    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -0.3589   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    2.8936    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.0706    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    1.5718    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.7170   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.1917   -1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    0.2167   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.9589   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    2.8113   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    3.4569   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    1.8278   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    2.2553    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  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
 13 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90843

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
12 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000162DB0000004B

>  <PUBCHEM_MMFF94_ENERGY>
22.3487

>  <PUBCHEM_FEATURE_SELFOVERLAP>
26.031

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18338796702328228497
11715629 250 18270965773027347370
122479 349 18335702685471849787
13618510 140 18335136483932948524
13764800 53 17896611758783445466
14026960 21 18190471463182452681
14251764 75 18340500975411992753
15775835 57 18335988588248956784
1741750 31 18342175552989410600
18186145 218 17917158208022658712
20304884 271 18410293571168825787
20539926 19 18335428923950804692
20605781 55 18339079285548919781
20653085 51 18339085882423923659
20671657 1 18122628253773272715
21524375 3 18265329517419991267
22094290 62 18191017915823377826
22959321 28 18116165530515103090
22959321 54 18336256924994269647
23419403 2 15106855664835248123
23557571 272 17913214444677001694
44154327 71 18188503354232267205
5939293 188 17472407760289728897
8199 26 18408604794460558608

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.32
2.96
1.07
1.6
0.59
-0.39
4.85
0.38
-1.78
-0.18
0.46
-0.23
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.155

>  <PUBCHEM_SHAPE_VOLUME>
168.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
