261491
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.7640    1.0943   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.1697   -0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0449   -1.1090   -0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6640   -1.0304   -1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.9165    0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3773    1.2353   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    0.5858    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714    0.5421   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.1562    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.1662    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -0.5815    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.7509    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.0110   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.6641   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -1.5604   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    1.5805   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380    2.0929    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    1.3691   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.4899    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.9761    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641   -2.1871    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.4702    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    1.3743    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    2.1114    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -1.4529    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934   -0.2564    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -0.8901   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
261491

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
12 0.1
13 0.1
14 0.1
2 -0.19
3 -0.19
4 -0.2
5 0.16
6 0.16
7 0.09
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0003FD7300000003

>  <PUBCHEM_MMFF94_ENERGY>
29.2907

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 11680158661067523790
10857977 72 18188771776554821641
12423570 1 8167528879228273382
13024252 1 17026238294206362260
14128692 85 15864925389844639650
16945 1 18195787605669773924
19837323 101 12823029654475779899
20511035 2 18411978091776090380
20653085 51 17346594192334633177
20653091 64 16517102927957324340
21040471 1 17968951760101035453
21922407 69 16298953180982020484
2748010 2 18410013272918254364
369184 2 17845644966724426962
5084963 1 18129664243438319118
68250623 7 17460058346576677548

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.48
1.46
1.31
0.47
0.07
0.33
0.26
0.8
-0.18
0.03
-0.06
-0.13
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
456.082

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
