81659
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2972    0.4916    0.9435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.5865   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985   -0.9264    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.5602    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    0.7931   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.0380   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -0.9770   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.3169    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.9881    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.3895   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    1.5048   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.3925   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.5825   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    0.8370   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.4904    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -1.8801    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -1.2924   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -1.3155   -0.0701 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  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
23
21
16
13
25
11
4
28
7
5
18
17
15
22
10
19
30
6
29
12
24
26
8
9
14
3
20
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
18 0.5
2 -0.65
3 -0.57
4 0.23
5 0.06
6 0.23
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 8 anion
4 1 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00013EFB00000017

>  <PUBCHEM_MMFF94_ENERGY>
10.1468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17168147849177460230
14390081 3 10953732292283689471
16714656 1 17749389260737291189
20201158 50 18410293597155251622
20653085 51 14490486282785981166
20711978 78 18057022821495224341
20711985 344 18190171300270325896
23552423 10 18259704484477666656
23552449 11 17560801090618052552
29004967 10 18200874079783440368

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.75
4.15
1.29
0.99
1.36
0.32
0.13
-2.07
-0.7
0.03
0.06
0.01
0.01
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
271.718

>  <PUBCHEM_SHAPE_VOLUME>
104.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
