61665
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.0027    0.5123    0.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.3519    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7556    0.3168   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    1.1543   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.8442    0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1078    1.5463    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -0.3064    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -0.9256    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.6025   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -0.1875    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -1.7040   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.6845   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.7396   -1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    2.2164   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1703    0.9483   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    1.7413    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.5797    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.5083   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    2.4949    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.2203    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.5554   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -1.9231    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.4102   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.0289    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.7540    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.6110    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -1.4673   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  1  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  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61665

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.3
11 -0.3
2 0.42
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
5 0.42
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F0E10000000E

>  <PUBCHEM_MMFF94_ENERGY>
24.9261

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 16732983098513211405
12423570 1 14398502175030114144
12932764 1 18342464772082221541
13024252 1 14998563871440843526
14128692 85 18261685774487538878
15076042 46 17917152701858702505
161256 15 18260263032073733428
16945 1 18339918332932272172
20711978 78 18271230677809214108
20711985 344 17169536420551981445
20715346 28 18186796993979708581
21028194 46 10591745589619747106
21061003 4 18128520580011035706
21947302 44 9295287257317337786
23552423 10 18261393390061833127
2748010 2 18187632570908121341
29004967 10 17676484003379850841
369184 2 17703497822995055139
5084963 1 18040724614786764385

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.92
1.66
1.08
1.42
0.32
-0.22
1.15
0.8
-0.8
-0.13
-0.05
-0.21
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.556

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
