86579
 OpenBabel05082101313D

 33 35  0  0  1  0  0  0  0  0999 V2000
   -1.7415    0.7398    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -1.1216    0.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    1.1758   -0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9693   -0.7367   -1.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9533    0.5332    0.4570 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3402   -0.4592   -0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6296    0.7456   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    0.2600    0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1501   -1.0938   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    1.0919    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089   -1.1723    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361   -0.2523    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.0555    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    0.5922   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -0.2472    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    2.2397    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -1.3887   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    0.0012    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.0247   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    1.2626   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.8688   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    0.1805    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -1.5059   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -1.8439    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.5574    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.7770    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.1847   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -0.4402    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.5716    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.7293   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -0.3976    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    0.2462   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2365   -1.2339   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6 11  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  1  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86579

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 -0.29
12 -0.29
13 0.66
14 0.06
2 -0.57
27 0.15
28 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
5 5 6 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
0001523300000027

>  <PUBCHEM_MMFF94_ENERGY>
84.05

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16370728127485491517
10219947 1 17917712400648565536
10498660 4 11743574145557085115
11132069 177 17275097345068787454
12119455 92 17489580151993409636
12251169 10 18201432589020050954
124424 183 18186239532931116633
13571099 22 18187089437886207322
13581323 91 18408039611012970844
13675066 3 18113338622069893987
13705890 14 12179850502365751464
13922767 16 18342737420700691865
14115302 16 17458635531470317715
14911166 2 12251906975512043864
14943859 89 11815890167417990540
14993402 34 15285363898791785762
15375358 24 18202003214138032919
15775835 57 15841544189438814088
15848700 24 17240479204161797175
16945 1 17632579331841370660
17834072 14 18413107247494944577
18175812 5 18411698794257984948
18186145 218 10592049067782188154
18511873 20 17095244730660849363
19784866 240 13262944158460731856
200 152 17561077000034468365
20279233 1 18343027696429356347
204376 136 17203324550217350854
20645477 70 18201720613352786126
20820808 20 8718819890975197204
21501925 9 18409168817981412245
21637258 2 16805590440118211954
22854114 59 17847059978044014913
23402539 116 18261664918595789653
23559900 14 18333736814705968874
26918003 58 18413105061034733867
2748010 2 17342377381302174372
276578 36 14979956956591821500
296302 2 18412825819335580169
31174 14 18340195320290546904
4047638 21 10879988069141974378
42 15 18187365419863419155
474 4 15122928716709422722
4990 188 8430317947967223905
522135 26 12612751319743708961
528886 8 10809351057006870668
57812782 119 18411982451020007761
69090 78 18131064948491031927
74978 22 16081665481498556169

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.25
1.2
1.1
8.51
0.03
-0.3
0.18
2.28
-0.6
0.01
-0.31
0.04
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.861

>  <PUBCHEM_SHAPE_VOLUME>
170.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
