109116
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.3036    0.9435    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.2126    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.3855   -1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    0.5428   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    1.5589    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.9234   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    1.4293   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5769   -0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.7489    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -1.7098    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.5087    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.1968   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -0.5285    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    0.6318   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.5632    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    2.5561   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.5385   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.0286    1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    2.4416   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.9497   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   -1.0779   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.5966   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.4798    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.5280   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.9964   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741   -2.5557    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -0.8114    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   -0.2811    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -1.5865    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288   -0.1190   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0892   -0.4348    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  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 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  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>
109116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
12 0.87
13 0.28
2 -0.43
3 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <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>
0001AA3C00000009

>  <PUBCHEM_MMFF94_ENERGY>
32.5615

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410849954217491148
10980938 120 18342462538414222108
11132069 177 18271227379332450338
12251169 10 18411135852825997867
12346645 6 18411704300585445484
12932764 1 17774996895122577409
13296908 3 18188206498839960567
14144814 61 18342176661170035489
14251717 144 18410852174610289599
14252887 29 18335708229952895146
15219456 202 18114176419770731109
15375462 189 18202281428896975489
15775835 57 17846777433757578104
16945 1 18409724084502117724
20201158 50 18260266330534874370
20279233 1 17675924305033066827
20559304 39 18342462534272547448
20645477 70 18336537244872983751
20871998 22 18195811773873014454
21501502 16 18191306180932627027
21501925 9 18408321073183881457
23463225 33 18409445886469480732
23557571 272 16370999711479561077
2748010 2 18051681158274384772
276578 36 18131915983412417698
449060 62 18413110580415771088
528862 383 18334289881776046828
57483677 85 18262527008230570161
57812782 119 17095238129174763521
581208 293 18410855481682139076
81539 233 17896043294455869948

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.78
1.66
0.95
6.08
0.14
-0.03
0.71
1.73
-1.43
-0.15
0.13
0.11
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.462

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
