3596461
  -OEChem-05211316323D

 31 33  0     1  0  0  0  0  0999 V2000
    0.7758    2.7216   -0.3500 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -2.3055    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.6589    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    0.0221    0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.7451    0.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -1.2619   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -0.1111   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.1469   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.1402    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    1.1390    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    0.0047    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.1017   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    1.0937    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775   -1.1190   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753    1.0764    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -0.0301   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097   -0.0487   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.8679    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -1.4070   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753   -2.2085   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.1858    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -0.1123   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.9088    0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    1.5740   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -1.9499   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.9361    1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.9813   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    1.9228    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    0.3858   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981   -1.0708   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    0.5210    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3596461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
10 0.5
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.14
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.66
4 -0.24
5 0.36
8 0.3
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 3 4 5 9 10 rings
5 3 5 6 7 8 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0036E0AD00000001

> <PUBCHEM_MMFF94_ENERGY>
68.5075

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410011039556320226
11132069 177 18412538799925290736
11471102 20 18408319990641158685
11806522 49 18412261769954823245
12236239 1 18202002127295074697
13221675 6 18411136935310711251
13862211 1 18336544920217054738
14115302 16 18060137682565894849
14144814 61 18411697669129508289
14251717 144 18408321090131667940
14576447 43 18341043094620144471
14911166 2 18408327700534774942
14993402 34 18410576184222218524
15196674 1 18411700950337011105
15442244 35 18268993081241399656
15536298 74 18272649090748447904
15848702 151 18130795499290706118
16945 1 18336535062601991361
18186145 218 18334848450446133919
19422 9 18272374139768803598
200 152 18272929427969976321
20645477 70 18340205198172372646
21267235 1 18340778073768542191
21634736 98 18054216897922691799
221490 88 18192156107900332275
22289505 5 18188759553521360093
2255824 54 18334856168623807424
23402539 116 18413384341868660086
23402655 69 18411134706349402181
23463225 33 18410572847206767730
23558518 356 17538279935917686026
23559900 14 18059007406267089760
25 1 18259700099099968130
2748010 2 17328871409678427792
2871803 45 18335980882940139973
29717793 49 17917710176050756941
3060560 45 18411134744903965718
474 4 18114747147730765612
4990 188 18131639963033714710
5104073 3 18412825781002596403
7364860 26 18200028589612092456
7495541 125 16009042725409385637
77779 3 18342177764892098055
9709674 26 18341054115617268615
9981440 41 17404291297115640512

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
8.79
2.05
0.74
3.95
0.67
0.01
-0.69
1.18
-0.83
0.09
0.02
-0.01
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.336

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$