8160
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -0.7913   -0.3077    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    0.8207    0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.0690   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -0.4245   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    0.4749   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -1.2168   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.9894    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.4496    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.0310    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    0.1384   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    1.0928   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -1.1128   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.1976   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044   -0.1245    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    1.0385   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.8680    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -1.8383   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -1.5650    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.7134    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.0144    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.8839   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    2.2870    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.4449    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    0.7130    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.8229   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    1.5937   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    0.5392   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8160

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.66
11 0.06
2 -0.43
3 -0.57
6 0.28
7 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00001FE000000034

>  <PUBCHEM_MMFF94_ENERGY>
19.0364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18113339716980774677
107287 299 15574717949946589130
10857977 72 12973607720539417639
11137873 295 15339133328936463589
12251169 10 10665223778497791348
12932764 1 17632294613916645903
14390081 3 16660354900679267551
15775835 57 17168140178081046164
170605 34 17385443228151997242
17357990 137 18114453474999182408
17834072 14 15267058091273194666
18186145 218 17821733827478886830
20201158 50 15985106305574579583
20361792 2 13542469777689291465
20645477 70 15123500445797445221
20653085 51 18187938278021562163
20671657 53 16200443459347209952
20711983 171 18271812285148282461
20711985 344 15624563180258112418
20742870 56 16343703209832737967
20828058 19 12247407752071381957
20828058 43 14057011532732609566
21028194 46 16008748013359039730
22802520 49 17917991706777516259
230 275 17313371344990068436
23380061 50 13696134186209645007
3248919 1 18334283288653347787
9882013 296 13623823747130418609

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.96
1.36
1.31
0.85
0.11
-0.12
2.63
0.29
-0.89
-0.06
0.58
-0.04
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
384.627

>  <PUBCHEM_SHAPE_VOLUME>
131.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
