100197
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.1783    1.5381    1.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176    0.2984   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    0.7741   -0.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7529   -0.4553   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    1.5323   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.6863    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.3425   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.2461   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.9608    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881   -1.4817   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    1.0299    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    1.4317   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.1982   -2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -0.7422   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.3532   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.0710    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.2318   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.2348   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -0.2911    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.3470   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    2.4199    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.5391    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.4742   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -1.5863    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -1.4169   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.3966   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    1.1119   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    1.0444    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    1.9231   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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>
100197

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
19 0.15
2 0.14
20 0.15
21 0.4
22 0.15
23 0.15
3 0.42
6 -0.29
7 -0.29
8 -0.28
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 4 5 hydrophobe
3 8 10 11 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000187650000000A

>  <PUBCHEM_MMFF94_ENERGY>
26.8302

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18270678662942904697
10857977 72 17489584580315701175
12932764 1 18261403230106124061
14128692 85 18115021901157426602
15310529 11 18335699485663178853
15775835 57 18333455339375732965
16945 1 18117827807423054527
170605 34 18270123559857900804
17990270 104 18130795576462837335
18511873 20 18191299369488548443
20645477 70 18335975433207507375
20653091 64 18410854386476132200
20711985 344 17913790322239410285
21524375 3 17909830178094305756
23552333 60 18411421696021864528
23552423 10 18334861640443687197
3248919 1 17846779581447012845
7364860 26 18410572868934759842
74978 22 18338235968746763005
8030462 33 18186526526872341399

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.88
1.79
1.06
3.35
0.29
-0.21
0.78
-0.1
-0.51
0.37
-0.59
0.09
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.685

>  <PUBCHEM_SHAPE_VOLUME>
138.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
