5317045
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.9171   -0.2704   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.1720   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.2594   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -1.1213   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.8237    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696   -2.5386    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.0057    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    0.7332   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -0.0767   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.6429    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.5097   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.1874    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530    1.9027   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    1.2981   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7374   -1.1377   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.9425    0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    1.8586    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    2.8579    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.9379   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -2.5737    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -3.1994    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.6928    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.0917   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.3200    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.1656    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -1.2150    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5317045

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.06
22 0.15
23 0.15
5 0.14
7 -0.29
8 -0.14
9 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
005121B500000054

>  <PUBCHEM_MMFF94_ENERGY>
21.6585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18270679749258290152
12932764 1 18113904827529852404
14128692 85 18263654028912913044
15310529 11 17168150009366863337
15775835 57 17822578204905980788
20201158 50 18131346401649774398
20645476 183 18041287573298549999
20645477 70 17187561088766962567
20711978 78 17480857954242238415
20711983 138 17775016664793600962
232386 152 18336250285280986802
23552423 10 18043812210941323013
2748010 2 18124305271214764615
369184 2 14908173132069403777
528862 383 17544481856072010737
75552 356 18411407406686665786

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.24
2.12
0.98
2.05
0.86
-0.02
1
0.47
-1.76
-0.31
0.59
-0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
368.15

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
