61359
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.2234   -1.3923    0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -0.2116   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.0671   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -1.6693    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7511    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.3572    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.9624   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.5883   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.6178    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -0.7019   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.8668   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -0.3108    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -0.0559   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7157   -1.9539    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   -1.8055    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -2.3767   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.7729    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.4427    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.7679    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    2.1959    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -1.9713   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    2.6282    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -1.5178   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560    1.6856    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477    1.1606   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -0.1350    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  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 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  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
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61359

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 0.2
12 0.45
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
26 0.06
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EFAF00000006

>  <PUBCHEM_MMFF94_ENERGY>
36.2904

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131070428520804157
10857977 72 18411133641081338257
11132069 177 18409728469489640547
11543360 7 16226063209402604702
11769659 78 18113615655702520658
12032990 46 18411986827670972582
12251169 10 18271526497797319203
124424 183 18334852793058931879
12932764 1 17632566159018515628
13296908 3 18409728435119268222
14144814 61 18413389817297808602
14252887 29 18201169809524608074
14325111 11 18411981334344503900
16945 1 18342170102723352100
17844478 74 18408323272022806509
19026448 5 16443346459653072924
193761 8 17692527136343666236
200 152 17989196076114410447
20201158 50 18409450276158152787
20281407 28 18334018289128739665
20645477 70 18201147746303930983
20871998 22 18341342110242999702
21501925 9 18409445929366256721
22485316 2 18335699442571126451
23402655 69 18126830618197860797
23463225 33 18410576171411163252
23532345 42 18408884053450188452
23559900 14 18335697179550752794
2748010 2 18198061382884023028
53812653 166 18130218367555765776
57812782 119 18187080663410361893
8809292 202 18259993682059023787

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.25
1.62
0.73
0.5
0.03
0.01
1.37
1.26
-0.26
0.11
-0.03
0.04
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.598

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
