80865
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7566   -0.3301    1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.0650   -1.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.8989   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -0.8827    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.6167    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    1.2851    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -1.5245    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -1.4503   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    1.6393   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    0.2846    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    0.0500   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -0.5220    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    2.0034   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    1.8110    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -2.4066    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300   -1.4882    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -2.0312   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -1.8034   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    2.1662    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890    1.1454   -0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.3695   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.6655   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7440   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -1.1294   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.1463    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    0.2812    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80865

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
13
41
18
10
8
2
4
12
17
19
35
43
31
30
11
42
29
6
16
27
32
23
15
38
37
21
36
5
3
40
26
9
34
14
28
20
25
24
7
39
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.56
10 0.66
11 0.28
2 -0.56
3 -0.43
4 -0.57
5 0.56
6 0.06
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
5 1 2 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00013BE10000000D

>  <PUBCHEM_MMFF94_ENERGY>
27.1997

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.345

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12751226026491786757
12423570 1 13000653043876933614
12932764 1 17531529780890044369
13380535 76 18262797492285626754
14325111 11 18334010593016973521
16945 1 18409457968418037368
17990270 104 18270402680986577478
18186145 218 18040715827679289805
20201158 50 18410855464660687867
20279233 1 18113617919719757619
20645477 70 18341607093183798783
20653091 64 18341616949811729712
23552333 60 17988928868175129024
23552423 10 18339645516767658489
23557571 272 17313095363477093901
3248919 1 18060133211594668913

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
5.16
1.57
0.96
5.59
0.06
-0.1
0.23
-0.08
-1.22
-0.02
-0.18
0.19
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.294

>  <PUBCHEM_SHAPE_VOLUME>
133.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
