70239306
  -OEChem-04262422433D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.7637    2.3831    0.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    3.0261   -1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -1.4957    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -3.6225    0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    1.0083   -0.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3447    2.1345    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1665   -0.4165   -0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -1.3295   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    1.2730   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921   -0.8015   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    1.9006    1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.9550   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.6278    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.0106   -2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.0997    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    2.5287   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -3.0130    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.7225    2.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462   -1.1292   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.4205    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -2.5027    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.7687   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -0.0601    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    2.4893    3.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180   -0.2343   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.1622   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    3.0698   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.8636   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.0900   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518    1.0265    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -3.3532    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    2.1877   -3.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -4.0291    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    3.6108    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.5434   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412   -0.2792    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6434   -0.9039   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.3563    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    3.3295    4.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    1.5730    4.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    2.4086    3.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    0.0466   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -1.7774    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 29  1  0  0  0  0
 11 18  2  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70239306

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.43
10 -0.15
11 -0.29
13 -0.15
14 -0.14
15 0.09
16 0.71
17 -0.15
18 -0.29
19 -0.15
2 -0.57
20 -0.15
21 0.63
22 -0.15
23 -0.15
24 0.14
25 -0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
42 0.15
43 0.5
5 0.28
6 0.42
7 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 21 anion
6 1 5 6 9 14 16 rings
6 12 19 20 22 23 25 rings
6 7 8 10 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
042FC44A00000001

> <PUBCHEM_MMFF94_ENERGY>
75.388

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18270949259601015098
104564 63 18333455335049539647
11578080 2 18339642355582889473
12156800 1 17896853578527475041
12716301 132 18045188679213840825
12788726 201 18114191881837892198
13140716 1 18116441529820221099
13149001 5 18199444637226369540
14787075 74 18200301101239982789
16752209 62 18260553316218688238
16945 1 18334299729756365615
17357779 13 18339633546736308343
17980427 23 16056062202331941467
19319366 153 17761750890186470877
19765921 60 17907557152261762404
20510252 161 18411144627887574506
20600515 1 18053132732360900046
229495 10 15696050071815977486
23419403 2 18130213977751263401
23557571 272 18341342132509348086
23559900 14 17612597031031594915
238 59 17178850237490114366
266924 78 16968030938737591469
2748010 2 18120358016002771455
283562 15 18261118490928433706
352729 6 18052252891062113818
4340502 62 18048030775396813477
469060 322 17968961745520281539
5895379 119 15549160975123157451
59755656 520 17980781341269348260
81228 2 18190489136767251238

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
6.48
4.32
2.44
4.63
0.2
-1.27
2.69
1.78
-4.65
-1.93
0.41
-2.9
2.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1067.542

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$