3019900
  -OEChem-04192416093D

 49 50  0     0  0  0  0  0  0999 V2000
   -3.0594   -0.4241    0.0403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    0.8237   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.6475   -0.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.1765    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    1.0899    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    0.9530    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -0.0432   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    2.4548   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.1820    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    0.1472   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -0.3176    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.3298    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.4691    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    2.7129   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.7165    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    3.0344   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    3.0415    1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.4370   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -0.4334    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -2.4813   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.7557    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -3.7518    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -3.8888    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    3.2736   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    2.0555    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    1.1617   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.7660   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    3.7037   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.0064   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    2.0557    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    3.7352    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.7068    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    4.0722   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    3.0971   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    2.6014   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.4327    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    3.5262    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    3.8814    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -1.5056   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.0383   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -0.2149   -2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.1614    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    0.0053    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.5094    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -2.5069   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -2.9930    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -4.6359    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -4.8792    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.7428   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3019900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 0.14
11 -0.01
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
4 -0.65
45 0.15
46 0.15
47 0.15
48 0.15
49 0.5
5 -0.14
6 -0.14
7 -0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 10 18 19 hydrophobe
3 8 14 15 hydrophobe
3 9 16 17 hydrophobe
4 1 2 3 4 anion
6 12 13 20 21 22 23 rings
6 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
002E147C00000001

> <PUBCHEM_MMFF94_ENERGY>
133.928

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17761773266866719594
10967382 1 18122342642642842199
1100329 8 18339361993033772386
11578080 2 16981760691200039513
11680986 33 17761768464702321018
12553582 1 18410297999238124227
13140716 1 18267022941146294666
14178342 30 18196929968355457280
14223421 5 18265613169675939795
14790565 3 18266484103029081004
16945 1 18411139129896613690
193761 8 17906452125774626147
19591789 44 18265908027871439215
20028762 73 17985836062827829167
20510252 161 18343580733455912024
20739085 24 18118994553012636665
20905425 154 18053100623248478062
21501502 16 17979075977048873495
22182313 1 18122624955275397222
2334 1 17978511167321930458
23419403 2 16525469983790541870
23559900 14 17623289369627230518
238 59 17901908025064630327
2748010 2 18122066673919752030
350125 39 18121508109122886163
352729 6 18338238274917730810
589210 1 17978508633307134555

> <PUBCHEM_SHAPE_MULTIPOLES>
459.57
5.1
4.91
1.14
0.72
1.4
0.05
0.02
-0.06
-0.5
-0.04
-0.11
-0.77
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.186

> <PUBCHEM_SHAPE_VOLUME>
261.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$