87090104
 OpenBabel05082101323D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.3946   -1.1770    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.1803    0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.8001    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.4139   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.2617    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774    0.6070    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.8636   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.5590   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    0.7004    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -0.6864   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.4484    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    0.4716   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.0299    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -1.7402    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.2631   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -1.2447   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.1802    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -0.1063    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3853    1.0639   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    1.3817    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.7250   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289    1.0907   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.6274    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    0.5818    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -1.4229    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443   -0.4199    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2501   -0.3798   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    0.6618   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87090104

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
23
66
6
3
40
18
5
62
56
68
8
38
13
22
64
49
54
24
28
4
27
69
52
57
37
31
50
35
7
15
46
29
2
21
58
45
70
12
25
59
19
11
14
44
26
17
10
32
42
20
55
43
51
47
30
33
60
65
53
61
34
9
16
41
48
67
39
36

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.15
10 0.09
12 0.5
2 -0.57
28 0.06
6 0.14
8 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

>  <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>
0530E3B800000017

>  <PUBCHEM_MMFF94_ENERGY>
44.7946

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.478

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131633378463708309
11132069 177 15791737395158959419
114248 4 18411701006435109189
12119455 92 12468352470953663697
12616999 72 18202289091113636366
12932764 1 17845919771775137007
14123238 8 18408886252346674605
14943859 89 17385724707571303385
14993402 34 16343705451958803212
177051 138 9295286144762507076
17834072 33 18060135492127312285
17834072 8 14117802380298475777
17834076 25 18131914870899940928
18186145 218 18187647946801181703
190213 19 16298390141192832607
19107657 47 11458423539870392687
20211469 26 9655576314202138645
20279233 1 18040442091795874730
20281475 54 17131826551963898247
20645477 56 18113620118215511884
20645477 70 18202007577635480222
20724930 37 13912320187784281728
20871999 31 17202755037601556431
21293036 1 18343022189890801795
22485316 2 18259701190591159047
23402539 116 16226323810938437871
23402655 69 18411133602679963813
265663 24 12685091497065794201
4047638 21 18113339708601667632
42 15 12107781913227402444
57812782 119 9439402423686138276
69090 78 17894912940499240131

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.88
1.1
0.92
2.64
0.02
0
1.03
0.54
-0.31
-0.05
0.08
0
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.083

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
