22310
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.2091   -0.5546   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    1.0023    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.5130   -0.6772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3171   -0.3346    0.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0878    1.5725    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    0.7606    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136   -0.0598   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -1.6430    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.7182    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783   -1.0651   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.0859   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819    0.4410   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636    0.9330   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    2.1802    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    2.2596   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.3904    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    0.3606    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -2.4575    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -1.5687    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -1.9717    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -1.1628    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -1.5494    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.0004    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -0.5942   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -1.4260   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.9322   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    0.0935   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    0.6252    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.7303   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    0.4510    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  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
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22310

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000572600000010

>  <PUBCHEM_MMFF94_ENERGY>
41.9194

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17560791139178730246
11769659 78 17060333067267419062
12138202 97 16878219861147708587
12423570 1 11718545515343544569
12897270 3 17822013116253849420
12932764 1 18343295968460158921
13024252 1 17967820439834766685
13571099 52 11674866788833191303
14128692 85 17845650494394829405
14993402 34 17775001305953588581
15310529 11 18187363181895307461
15775835 57 18341895177529504711
16945 1 17675927603230340084
18186145 218 17749396996369134540
20201158 50 18040152924432581506
20715346 28 16128080222092621763
207724 885 17203343207592155816
21501502 16 18263636273449363977
23235685 24 17749106694886295187
23402539 116 11025798751513859657
23552423 10 18339354283672912565
2748010 2 17756709997959466128
29004967 10 18260274052885988008
305870 269 7853035860456843597
3248919 1 17821726134991941058
369184 2 17967534532298780261
5084963 1 10303804350586968975
528886 8 17967535683360656072
57812782 119 11743833629931467753
8030462 33 18336255799723420159

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.62
1.38
1.13
1.11
0.1
-0.1
0.07
0.78
-0.05
-0.24
-0.25
0.18
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.375

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
