6365780
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.9064    0.0261    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.3322   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.2556    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -0.9927    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    0.0985    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    0.1596    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.7931    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -1.8344   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.5065   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -0.3651    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    1.0551   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.4263    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -1.7887    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -0.0075   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.7904    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    1.9537   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -1.6253    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -0.6059    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -0.8235    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    1.0782   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.1533    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -2.2668   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -1.2369   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519   -2.6576   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    2.4502   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -0.3062    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8047    0.3328    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    1.2744   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -2.2144    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1907   -1.8615   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -2.4208    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.2450    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365780

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 -0.15
12 -0.14
14 0.71
19 0.15
2 -0.57
20 0.15
21 0.15
25 0.15
28 0.15
3 0.28
32 0.15
4 0.14
5 -0.29
6 -0.29
7 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006122540000002A

>  <PUBCHEM_MMFF94_ENERGY>
19.9865

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 9439394740153461652
10912923 1 16630236026020550524
11128504 68 15647060361020621406
117890 112 10231754487928134218
12596602 18 17846217786497072459
12714333 28 11097854098999087440
13533116 47 18271809068328632184
13551218 46 18202002101430780534
13955234 65 18200023075707599672
14123255 352 10087636009738381524
14123256 34 17967823781551717907
1420 363 18113618984565665962
1420 369 18409449176561979570
14251718 22 15502377833191928232
14251732 14 17531256041212698518
14251764 30 18408887313319979050
14350574 20 18260548918514795368
14455015 7 18410855451928604344
14528608 73 12973607742183013686
15501527 24 14779267509936638160
17834072 33 13551194406877294194
17870717 6 16950279616202753451
193927 3 18186809083954093704
19784866 240 18260272962259823705
20281389 69 11743846849867321731
20388580 30 17821734948777029652
20605781 2 10231758885468132664
20621476 21 18340496582113479830
20645477 70 18259984903314539144
20871999 31 15502367920434029773
22765269 38 10665239172172478174
23016692 55 17967536761349883772
23402539 116 16774075185702658025
23402655 69 10881393240443755777
23590187 156 11599997756822741669
23590187 198 18341332279690664899
23590187 90 11314317152752400830
2767999 5 10735876158026127170
2838139 119 8646772175204112762
2916195 48 10087636000816163686
3014063 24 18342451595376181079
328317 168 10665231445183414584
33382 64 18343303622566978594
351380 3 18335135397422364706
465052 167 18342179973106740142
49783359 22 18272931661168509863
5104073 3 15912755227974215299
5352402 22 18060143094414683094

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
15.63
1.61
0.98
4.77
0.43
0.14
10.72
-1.51
0.68
0.23
-0.25
0.05
0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.661

>  <PUBCHEM_SHAPE_VOLUME>
170.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
