83367
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.2425    1.9993   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.4198   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -0.3525    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.8667   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.6122   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586   -0.6782    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.1511    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.1363    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -1.2577    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    1.3224   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -1.0715   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.2184   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.4493    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -1.2691    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    0.7897   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    1.0578   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.7909   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.4315   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -2.5372   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -1.6440    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.0879    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   -0.6943   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    2.0036    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -2.2674    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    1.9456    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    2.3267   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -1.9311   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2593    0.3634   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  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 13  1  0  0  0  0
  3 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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83367

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
3 0.14
4 0.28
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 7 8 9 10 11 12 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>
1

>  <PUBCHEM_CONFORMER_ID>
000145A700000003

>  <PUBCHEM_MMFF94_ENERGY>
35.2402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18408321094437184797
12524768 44 18336555966434719741
12897270 3 18341621463500552301
12932764 1 17458341914404776923
15775835 57 17676489393468686493
16945 1 18340215093686890435
18186145 218 17822006510726172783
19973954 147 18410862044365897557
20201158 50 18201154373507026919
20653085 51 18263373503482618905
20711985 344 15552787043827024592
21028194 46 17240204313649714339
21501502 16 18410857693611570929
22802520 49 18338813242294907539
230 275 17530968016010097124
23402539 116 18267849632050673831
23552423 10 18410293567058851499
23559900 14 18129935664630027594
2748010 2 18265621050845988889
3248919 1 18201440255225444483
369184 2 17530967994714459307
5084963 1 18271525299527901979
57812782 119 18333725810435273606
7364860 26 18342176674387155768
9939556 21 18335420153537623087

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.08
1.7
0.94
0.43
0.33
0.02
0.05
0.4
-0.24
0.24
-0.35
-0.1
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
487.163

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
