104598
 OpenBabel05082101313D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.0779   -0.5532    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    1.7466   -0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.7052   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.5907   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -0.5364    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.6419    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    0.5894    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -0.4803    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -1.7670    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537   -0.6413    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774   -1.8195    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.4437   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    2.3834    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -0.8217   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.0709   -1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    1.6141    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    0.4273    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4148   -1.3261    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.6922    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722   -2.7817    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    2.6710    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    1.7241    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    3.2864    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -1.7460   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    0.0420   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.8531   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578   -0.8903   -2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   -0.4040   -1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.7325   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104598

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
58
22
48
46
59
47
66
18
60
69
38
26
8
63
52
27
62
20
28
37
56
43
51
32
64
36
53
68
19
45
7
23
33
67
17
24
54
6
65
40
49
2
14
30
41
50
9
13
61
44
29
21
11
1
10
16
12
25
55
42
34
39
35
3
4
15
31
57

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.08
11 -0.15
12 0.66
13 0.28
14 0.28
15 0.06
16 0.15
19 0.15
2 -0.36
20 0.15
3 -0.36
4 -0.57
5 -0.14
6 -0.15
7 0.08
8 0.42
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001989600000016

>  <PUBCHEM_MMFF94_ENERGY>
61.408

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18339912762676025005
11769659 78 15123509250264273615
12202030 40 16343697737949509566
12491281 212 18187378605275919816
13380535 21 18127135169474027187
15775835 57 18041012699950453668
16945 1 18411695521509022219
17357990 137 18114465535631223080
18186145 218 18260831539561803158
18522851 268 17632587049713193548
20449540 30 17386862766530697255
20671657 1 17980484455601735673
21501502 16 18196926678405285483
22620623 9 17561076991376170341
22802520 49 18269292268995762610
228727 97 18409158922677390803
23402539 116 18341883113251070500
23419403 2 14731593948329249242
23552423 10 18118675531025739891
23557571 272 17775276175539577976
23559900 14 18337670945078622328
2748010 2 17906160012459316323
353137 74 18260826050625357705
5262128 65 18198921355807022988
53812653 8 18408042909758889923
8030462 33 18334292076230087130

>  <PUBCHEM_SHAPE_MULTIPOLES>
285.22
5.67
1.98
1.51
1.36
0.71
-0.66
0.62
-2.75
-1.5
0.43
0.5
-0.28
-0.97

>  <PUBCHEM_SHAPE_SELFOVERLAP>
584.57

>  <PUBCHEM_SHAPE_VOLUME>
165.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
