22336876
 OpenBabel05082101323D

 28 28  0  0  1  0  0  0  0  0999 V2000
    1.6245    1.1226    0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   -1.1381   -0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5874   -1.4521   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    0.3400   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -1.5510    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -0.6810   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -1.2111    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.5618   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -0.4986    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.2743   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    0.7441    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    2.4892    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898   -1.7436   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -2.5281   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2410   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.7258   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.4152   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -0.9573    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -2.6049    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -1.4440    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -2.1816    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    0.9851   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.9122    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677    2.2413   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    1.2986    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    3.0406    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    2.9085   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.5967    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  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 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22336876

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
15
14
23
24
25
3
9
27
11
16
7
29
28
2
8
6
30
10
5
18
4
19
22
26
21
31
17
13
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 0.28
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0154D56C0000000F

>  <PUBCHEM_MMFF94_ENERGY>
31.6829

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749119919280555563
12524768 44 18409172082367586543
12696612 119 18410291415153362764
12932764 1 18261401013871506607
15775835 57 18268999850294669152
16945 1 18270680849012634535
17834069 17 18201165467433731309
17841504 4 18262794069144145674
19973954 147 18341336604279620321
20711985 344 13480238403094663822
20828058 43 18339366365204711668
21130352 189 18126564518470222526
21501502 16 18410009940245327855
21524375 3 18054504987591909216
23388829 49 17763750188609294127
31174 14 18408611348680496033
369184 2 18113620036927819703
430814 3 17916030255232263752
5084963 1 17096937866919736063
528862 383 18341610455562858089

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.99
2.12
1.15
0.83
0.91
0.01
0.87
-0.82
-1.26
-0.33
0.02
-0.2
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
482.201

>  <PUBCHEM_SHAPE_VOLUME>
142.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
