16063805
 OpenBabel05082101323D

 36 35  0  0  1  0  0  0  0  0999 V2000
    1.4024    1.3230   -0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -0.5256    0.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.6044   -1.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.2331    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -1.0976   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    0.4028   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.3236    1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584    1.2452    0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2907   -2.3431    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921    2.4450   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -0.0561   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.3150    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6688   -0.3976   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    0.3667    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.2121   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.4116    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    1.3993   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.3281   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -0.3377    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -0.0466    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    1.3587    2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -0.2715    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.3073    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -3.2488   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -2.3983    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -2.3823   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    2.4540   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    3.3782   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    2.4379   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -1.8967   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.0310    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -0.9921   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    0.3242   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    1.0265    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0276    0.9885    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.3186    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  1  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16063805

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
2
6
1
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
11 0.66
12 0.28
2 -0.43
3 -0.57
4 0.28
8 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
1 9 hydrophobe
3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00F51D3D00000002

>  <PUBCHEM_MMFF94_ENERGY>
84.343

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260264183262300753
10219947 1 18341334478302314463
10980938 120 18410571799124218103
11680611 10 17534048684424618544
12251169 10 18341618148366002931
12382932 28 18336822091087746347
124424 183 18186795907548135541
12500047 106 18201998854561923019
12932764 1 17917981780907589573
13705890 14 13840258187088776840
14144814 61 18410012169602230531
14178342 30 18197763595732688131
14252887 29 18260275152434526363
14993402 34 18130507534607699231
15375462 189 17604141614270895507
15775835 57 17846498157651324018
15848700 24 18410000053452184869
16945 1 18338504313707847412
17834069 15 18341051813920499041
20201158 50 18260828223842061579
20511035 2 17839439121703223492
20645477 70 18336820897403712927
20711985 365 18191864522433274735
21028194 46 11671788173560821635
21501502 16 18267870467090072304
22892500 29 17060334132598740937
2748010 2 18124020252905885300
528886 8 18338797935226474538
53655031 270 18413394228297858336
57812782 119 12391520775626112911
81228 2 18188208685047451313

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.99
1.99
1.06
4.23
0.16
-0.24
-0.98
-1.02
-0.51
0.21
-0.2
0.05
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.994

>  <PUBCHEM_SHAPE_VOLUME>
166.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
