61159
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.4510   -1.1094    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530    0.3569   -1.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -2.6999   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    0.8808    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -0.4346    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.5859    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    1.5396    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -1.1251   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    1.6173    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.3498   -0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -1.5812    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    0.8660   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403   -0.4664   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.5764    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    1.2951   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744    0.3688    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    1.3045   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    2.5781    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -2.1662   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    2.5102    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    1.9338    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    0.9906    2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.3787   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -1.3003    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.9918   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    2.0302   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451    0.3764    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472    2.0405   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    1.0796   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61159

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
34
11
45
53
57
24
55
8
39
58
6
65
27
10
52
44
51
3
25
17
35
46
37
12
43
4
38
20
49
9
36
33
5
59
40
7
18
56
13
50
42
2
23
60
21
26
63
19
41
14
16
30
28
31
15
32
61
47
66
48
54
22
64
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.08
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
4 -0.14
5 0.08
6 0.09
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 5 7 8 12 13 rings
6 6 10 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000EEE700000022

>  <PUBCHEM_MMFF94_ENERGY>
68.5549

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18336277785455416445
104564 63 17487066556733127976
10498660 4 18113328713564907845
11132069 177 17458067062325678653
12623949 98 17769690738155112607
12808571 1 16588027926619452066
128993 33 18261103075979299221
13693222 15 11025792111220152152
13764800 53 17967812734748035097
14386348 128 18335134293441702649
14787075 74 14854741406718576347
15309172 13 18261110772876834423
15775835 57 18260830397058336723
16945 1 18341046328914972114
17834072 14 10159697967099156809
18186145 218 18343306946211931648
18981168 100 18266437949309849209
20511035 2 17101672333644567491
21524375 3 18335412452814716595
23419403 2 17469656915367829043
238 59 18122876812326232437
25 1 18272655623314395338
296302 2 12391507590229488642
5337951 7 18272650151810779880
549884 4 17988630900434577833
57812782 119 10087641476883810636
6442390 28 18261682566105160835
74978 22 16701730656998427396
81228 2 17904471153951400667

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
6.05
1.91
1.42
0.55
0.6
0.01
-2.06
-0.91
-0.15
0.23
0.01
-0.43
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
720.761

>  <PUBCHEM_SHAPE_VOLUME>
180.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
