107113
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
   -0.5486   -0.2600    0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.8262   -0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    0.9921    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.3389   -0.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3396   -1.5994    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    2.1770    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.7722    0.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3802    1.0307    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    1.1684   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    0.1608   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -2.8267    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -1.7556   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.4626   -1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597   -0.8843    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1791   -0.4627   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -1.5520    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.4555    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.0753   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    1.2142    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    0.8232    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    2.0270    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058    0.3267    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    2.2052   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.9738   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.5693   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416    0.9602   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -2.9736   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -3.7308    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.7555    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   -1.5800   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.7861   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.1431   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.4094   -1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230   -0.7072   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.2241   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -1.7345    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -1.2734    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.4445    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  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
  7 10  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107113

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
12
9
3
2
11
10
8
6
5
1
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
6 0.28
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 10 13 14 hydrophobe
3 3 8 9 hydrophobe
3 5 11 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A26900000009

>  <PUBCHEM_MMFF94_ENERGY>
54.0894

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17623269586268587831
12423570 1 12364754771297077248
12932764 1 17917996091971007625
14128692 85 18198347256070657790
14251711 518 18124586479772082511
14251717 144 18337950216310069291
14817 1 11665365707199831814
15001771 113 18195533597088250361
15490181 8 18124029289237468472
15775835 57 18131350838324636653
161256 15 18341611464996113136
16945 1 18269833284303289869
20511035 2 18053376600561716997
20645477 70 18342733010418288119
22802520 49 17823688673311983253
2334 1 18411136922288704849
23419403 2 16248761394360487577
23552423 10 18263087621521283245
23559900 14 17260459276961830298
241688 4 18120094983320185328
2748010 2 18337945697387003141
7364860 26 18130501959671615938
81228 2 17401194578349629394

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.07
2.53
1.16
2.25
0.97
-0.26
0.52
-0.19
-1.23
0.12
-0.05
-0.09
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.818

>  <PUBCHEM_SHAPE_VOLUME>
166.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
