66337
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.1915   -0.1160   -0.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    0.7744    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923   -0.0358   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.0995    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.3748   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.0871   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.0293    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -1.2348    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    1.0894   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.2058    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    1.1184   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.0018    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.2069    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.7057    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -0.2132    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.5261   -1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.7054    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    1.6760   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -1.8524    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -1.3005   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332   -2.0566   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.1527    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.9956   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.1059    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    2.0397   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    0.7135   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -0.9787   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    0.2928    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 -0.15
12 0.14
22 0.15
23 0.15
24 0.15
25 0.15
4 0.28
6 0.08
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000103210000000F

>  <PUBCHEM_MMFF94_ENERGY>
33.2396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411975867088785712
11062470 55 8070029964871518201
11132069 177 18336822078265998345
12032990 46 18335144210742533827
12119455 92 17632293463097376549
12186901 62 17749387014416615837
12932764 1 16733251439321824628
14144814 61 18334008376534124720
14325111 11 18410854356511620204
14993402 34 16732706051347167575
15219456 202 18342457023750093094
17834074 16 18410858758911335254
190213 19 16081089272959947480
19026448 5 16845289458231621909
200 152 17561359586927660871
20201158 50 18342741806089173814
20279233 1 18413389852142960570
20510252 161 18412260601829759721
20528008 55 18341328963427208211
20645464 45 18343588442937811431
20645477 70 18131634448485903262
22485316 2 18131347535563370902
23048698 100 16128657474740735186
23402539 116 18202557380988998141
23559900 14 18411134762458225064
265663 24 17274820259817691815
42 15 18410576180001136698
474 4 15865214570567667116
57812782 119 18413103965902449536
69090 78 18272646865965964167
7364860 26 18192155004415932404

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.76
1.39
0.73
1.69
0.15
-0.03
0.55
-0.03
0.21
0.03
0.2
-0.02
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
483.613

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
