61183
 OpenBabel05082101303D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -2.4887    1.0514    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    0.0650    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    1.6136   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565    0.2261    0.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6047   -1.1137   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -1.2237   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.2071   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.9039    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    0.5423   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153   -0.4622    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -1.8099   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.0909    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.9398    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -1.0888   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -1.9269   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -1.5384    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    0.4124   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    0.4514    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.8697    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    1.0998   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.0594    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -0.5572    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -1.7038   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -2.4877   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -2.2780    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61183

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.06
2 -0.43
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 3 acceptor
5 1 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EEFF00000008

>  <PUBCHEM_MMFF94_ENERGY>
13.576

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17632013164598774377
13296908 3 18259705626901992347
14144814 61 18413109463323406064
14325111 11 18410292531792092753
14350558 41 18272654524034902102
15477762 27 18408886235335733870
177051 138 18202845439675878158
18186145 218 17458339749672622993
18619055 16 18412543240578589797
19422 9 18410859879897507275
20201158 50 18411700959037936354
20279233 1 16128375973614548981
20645477 70 18410008836259625255
20711985 365 18338798892682798421
21501925 9 18411689994202311434
22169311 21 18271231777125649994
22485316 2 18201994443239905498
23402539 116 17988914532392342749
23463225 33 18413108338026364582
23552423 10 18334857216463971930
3248919 1 18187079602426878344
7364860 26 18341894138717345712
93112 12 18408041809883252149

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.69
1.58
0.68
0.27
0.29
0
1.51
0.39
0.7
0.2
0.06
-0.01
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.797

>  <PUBCHEM_SHAPE_VOLUME>
127.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
