64805
 OpenBabel05082101303D

 26 27  0  0  1  0  0  0  0  0999 V2000
    3.1744    1.0960   -0.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -1.3057   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -1.5300    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    1.4281    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.7646   -0.0890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4513    0.6672    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    1.3522    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.6055    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.7341    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699   -0.7660   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226    0.5702   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -1.4664    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -0.5612    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -0.1206   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    2.4327    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.5593    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.4048    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    2.4326    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -1.3808    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.1951   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.5086   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    0.2536   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -2.5473   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.5725    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -0.2041    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -0.0620   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64805

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
21
11
23
9
15
19
22
16
6
20
3
10
17
5
2
4
18
13
7
12
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
12 -0.15
13 0.45
14 0.56
18 0.15
19 0.15
2 -0.36
23 0.15
24 0.06
3 -0.57
4 0.14
5 0.06
6 -0.14
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 1 2 8 10 14 rings
6 6 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000FD2500000015

>  <PUBCHEM_MMFF94_ENERGY>
44.0208

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408319982041090281
108231 29 18272934967887165849
11132069 177 18412259527939644938
11471102 20 18412542107050114965
11543360 7 16805619087143815910
11769659 78 18410009922896614747
12032990 46 18341620295543838722
12932764 1 17386286489293750057
13296908 3 18411138021773854851
13705890 14 18408885135628842796
14144814 61 18341896264293270368
14325111 11 18410858745878584504
15219456 202 18335420162343822529
16945 1 18130497604485113488
17844478 74 18187651323141302889
18186145 218 18261394403774107990
19422 9 18130795542192788961
200 152 18201712968896119751
20201158 50 18409449163645572195
20645477 70 18270677558941312879
23402539 116 18201152179163639684
23402655 69 18341610369642582141
23557571 272 17603866680803936549
23559900 14 18338231549663538242
25610 137 18413112783517976041
2748010 2 17980762954461671576
2871803 45 18261667169000741139
3312278 4 18341333301618639905
5104073 3 18411702075491654745
57812782 119 17894630374463400241
8809292 202 18261118516713912779

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
6.56
1.58
0.87
0.5
0.15
0.27
0.9
0.74
-0.2
-0.12
-0.66
-0.12
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.693

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
