102681
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.5910   -2.3236   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.0953   -0.8181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4243    0.1394    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.1890   -1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    1.6755   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -1.1397   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.5846    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.6887    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.8738   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247   -0.0323    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    1.5649   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.4859   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    1.9984   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    0.9524   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    2.0562    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.5321   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    0.9443    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.3645   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -0.6522    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -1.4720    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -1.9049    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.7338    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -0.7639   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    0.6943    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -1.0672    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.1771    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    1.7595   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    1.6869    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.3527    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  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
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102681

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
4 3 9 10 11 hydrophobe
6 2 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001911900000003

>  <PUBCHEM_MMFF94_ENERGY>
42.3115

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12129723144268875486
12524768 44 18046626707294692637
13024252 1 15358793705005996552
137420 1 13869087210096544494
14993402 34 18336545035848394796
15775835 57 18270408328768702296
16945 1 18041559255602041633
18185500 45 17471569301237677340
21040471 1 18268151044497791468
21922407 69 18059594471997251715
23419403 2 7837606744776365148
241688 4 17113821791213484696
2748010 2 18338511941717341358
29004967 10 18265332807043095778
369184 2 17917423289093506104
5084963 1 17917440859862638740

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.9
1.86
1.14
0.53
0.23
0.22
-0.31
0.42
-0.22
-0.38
0.04
0.02
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.881

>  <PUBCHEM_SHAPE_VOLUME>
130.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
