62553
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.5625   -0.0036    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    1.9180   -0.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.4928    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    1.6047    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.6178    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.8455    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5759   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2250    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.0437    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.7310    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    0.1210   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -1.6537   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -1.2278   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    0.1996    0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    2.5851    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.7283    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821   -2.2370    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -1.7640    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -2.5734    0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -1.2315   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.3870   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -0.9707   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    2.0914    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -1.2173    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.4525   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7064   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.9465   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62553

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.28
4 0.2
5 -0.14
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 5 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000F4590000002F

>  <PUBCHEM_MMFF94_ENERGY>
40.698

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342729685918402319
10130415 120 18343865515457070753
10465860 71 18341067232721080350
11769659 78 18412818110138250735
12932764 1 18186522107282506357
14144814 61 18410855438737883931
14350558 41 18131355215033396428
15775835 57 18113905939620115334
16945 1 18340491049778383753
17990270 104 18272657891051723140
18186145 218 18261107491595640973
18511873 20 18338233769707689705
18522853 295 18341337734003770639
18619055 16 18410571829299668021
20201158 50 18272653432728262671
20645476 183 18113913674898783831
20645477 70 18271242837041191759
21501502 16 18341051921168035397
21501925 9 18341882026402792144
232386 152 18411976936651511574
23463225 33 18411417297827634171
23552423 10 18263362649794215681
23559900 14 18130503021193137322
2748010 2 18340200920563806489
7364860 26 18129098003714399392
74978 22 18408886256467588003
81228 2 17416416346237279496
93112 12 18408040736410518525
9939556 21 18408604768590346125

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.97
1.96
0.91
0.09
0.09
0.15
-2.23
0.6
-0.33
-0.09
-0.64
-0.09
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.135

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
