71312404
  -OEChem-05142405563D

 31 33  0     0  0  0  0  0  0999 V2000
    0.3705    2.3754    0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.3232    0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.4948    0.5558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -0.4119    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.3448   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.2935    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    1.7941   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -1.7965    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.3011   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.7862    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    2.4796   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.4253    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117   -1.6801   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182    0.0267    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.2976   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.8860    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -1.7627   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.4210   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2620   -0.9034   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229    2.3222   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592   -2.4001    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    0.2619   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    3.5522   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -3.4995    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4760   -2.1719   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.3758    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.9948   -0.2456 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.6916    1.9204    0.5970 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -2.7939   -0.8285 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9408    1.0901    0.0040 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.2522   -1.2655   -0.7095 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  ISO  5  27   2  28   2  29   2  30   2  31   2
M  END
> <PUBCHEM_COMPOUND_CID>
71312404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.56
11 -0.14
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.49
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.46
30 0.15
31 0.15
4 0.09
5 0.03
6 0.36
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 14 15 16 17 18 19 rings
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0440241400000001

> <PUBCHEM_MMFF94_ENERGY>
75.1118

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411700954685018342
11458722 379 18334857203779757571
12107183 9 17613992998338753994
12236239 1 17385721383145374786
12553582 1 18335689585880132531
12670546 177 18040999570182546228
13167823 11 18334292033618407522
13288520 33 18412546509043342919
13402501 40 18341896302832496575
13544653 18 18202285839617430843
14790565 3 17691409612009017209
15196674 1 18411418388954899774
15352361 1 18411419539700361942
15961568 22 17968657258964296636
17357779 13 18337938091311015821
17492 89 18337954481054819426
17804303 29 18413107286202371745
17870717 6 18340496572911225975
1813 80 17676203614998276453
19141452 34 18201441419584003519
200 152 17775001276184047496
20374829 77 18410289215982661146
20403669 9 18342462546983447695
20871999 31 18335136475379852693
21267235 1 18409738382216338827
221490 88 18411984693515240680
2215653 11 18342729728851945983
22393880 68 18265617589825535246
2297311 6 18411428318597671359
23402539 116 18408036308082971542
23557571 272 18342745091749665956
23559900 14 18411973685166304208
2871803 45 18409165511162867802
3004659 81 18260547810386943650
3268164 11 17458338619922177325
335352 9 18410009949621103453
4214541 1 18411137996225636100
4921388 177 17095536118280031675
5104073 3 18271240535123104074
5283173 99 18261948557450365229
559249 180 18190454948943606730
67856867 119 18260547870759345468
77779 3 18411700959290721708
9709674 26 18270403767866920446

> <PUBCHEM_SHAPE_MULTIPOLES>
375.18
10.88
2.57
0.69
9.02
0.39
-0.01
-4.38
-1.4
-2.02
-0.13
0.08
-0.03
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.307

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$