73809947
  -OEChem-03242323033D

 38 40  0     1  0  0  0  0  0999 V2000
   -2.4794   -0.1143    2.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584    1.1971   -0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2533    0.5189    0.9701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8967   -0.0273   -0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6319   -0.7283    0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1054   -0.3616    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    0.0735    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.3055   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -1.3421   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    0.3026   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.6486   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767    1.5798   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    2.5697   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -1.6591    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    0.5464    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -2.2122   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    1.2199    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    0.1810   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6603   -1.2709    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    2.1208   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.4162   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.4296   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.5533   -1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.5978   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.0447   -2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795    2.3092   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    2.5612    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    2.8843   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    3.3324    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -2.3430   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743   -2.1953    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.4334    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.7057    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    1.5358    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.0921    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198   -2.4837   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -3.1378   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -1.6856   -2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73809947

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
7
5
6
9
3
4
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 -0.29
16 0.14
24 0.15
3 0.05
4 0.17
5 0.14
7 0.46
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 6 14 15 hydrophobe
7 2 3 4 5 7 9 11 rings
7 2 3 5 6 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0466401B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.75

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17844785118540452244
12423570 1 18339939111989253555
12725867 57 17550628508154446095
13024252 1 16082212883316957435
13898156 1 18198356245273743007
14181834 199 17534318314060699580
144361 1 18190164694552102268
14817 1 17274833479552968637
15076042 46 18188506673977969768
15557651 10 17914648035777016873
15775835 57 18343585118506504410
15852999 172 17415541139249799222
15881359 60 18260544528546301563
16945 1 18335427884520921480
19010151 120 17978483632370784146
20511035 2 17974853865209145624
20525323 117 18260536823485924352
21524375 3 17469022381152072357
22112679 90 18126861605557939847
22344851 262 18190446186708682046
23236772 104 17621910967663893901
23388829 49 18190169260450764028
23419403 2 16603710350944904956
23559900 14 17701247033475332138
2748010 2 16382816961770419212
369184 2 17988066825394598450
5084963 1 18336273323216400794
528862 383 17461462478512099793
5337951 7 15552514425014862099
535629 181 17895177879635394902
5845 1 18336250340751675076
68419 9 17982189008099797407

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.7
2.25
1.74
1.84
0.11
0.23
-0.86
0.71
-0.79
-0.87
-0.5
0.08
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.318

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$