585911
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
   -0.8431   -0.2434   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.9746    0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998    0.2728   -0.3066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0944    0.7127    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    1.3070    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -1.1012    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    0.8925   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.5686   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -1.4567    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.0789   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.7428    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -0.9739   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    0.0137   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.1039   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.9545   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -0.9056    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    0.3127   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.1685   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    1.4353    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    2.2926   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.8726   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.1698    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841    1.5091    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    1.1106   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -2.4982    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    2.4228   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    2.8766   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    2.0724   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.2457    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.4030    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.1268    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054   -0.4449    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   -0.7311   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -2.0482   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802   -1.1245   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6404   -2.0501   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -1.8239   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.7321    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919   -1.0134    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    0.0305    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.3283   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    0.3362   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918    1.2387   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
585911

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
25 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0008F0B700000011

>  <PUBCHEM_MMFF94_ENERGY>
39.1925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17275385408588757377
106641 1 14620217694033364566
11287383 113 17386009510926174150
11471102 20 18408039637067715196
11806522 49 18408886218292910814
12236239 1 18130791169778866578
12596602 18 14117795817050949094
12670546 56 17704069616412986641
12916748 109 8070029999247178438
13167823 11 18413108368069939143
13288520 33 18412545383999320758
13760787 5 18272933855770093693
13862211 1 18410570678544111102
14251731 8 18409164394518557975
14251764 18 18202570588377196315
14252887 29 17918000455779060934
14350574 20 18040721380613171442
14576447 43 18408882924032240022
15188451 53 14907882917424804525
15375462 189 18273494576334983546
15788980 27 18335700559331260279
17834072 33 18412262860844822612
17834072 8 18334568024074362109
17844677 252 18113905978681210941
1813 80 18270697414464300628
18186145 218 16515681169228524253
187816 3 16950283996642107848
193927 3 18271257065888190934
19489759 90 15051734184034435455
19784866 240 18342183228628640374
200 152 18412263922028785720
20281475 54 18130503149636104207
20374829 77 18335414660279849703
20645477 70 18410288103760347871
20871999 31 18113893819528471653
21267235 1 18411990152176243134
221490 88 18117283768247846763
22485316 2 18411132563128897599
22646028 1 18202563994768998911
23402539 116 17603585201468772844
23402655 69 18334009480113885965
23557571 272 18114741534102924405
23559900 14 18340760541770166432
26918003 58 18407758140204841347
2871803 45 18261107452909455574
2916195 48 8142079845190679798
29717793 49 18059857246765613396
298252 57 12612754622663659248
3286 77 18273493477419662544
351380 180 10303817579149933943
351380 3 18342738520249567814
4047638 21 9223231862608581532
42 15 18273217503736485967
4214541 1 18411136905451902429
465052 167 18201442509909565734
4990 188 17240481420422963427
5104073 3 18340484474468394976
5283173 99 17968929787001513365
542803 24 14418130712380377831
633830 44 17095798923234028485
83771 10 18413387648466009073

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
11.33
1.6
1
1.42
0.32
-0.28
-4.41
1.41
-0.52
0.04
0.77
0.06
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
673.327

>  <PUBCHEM_SHAPE_VOLUME>
199.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
