54144655
  -OEChem-04252409213D

 32 33  0     0  0  0  0  0  0999 V2000
    5.3574   -1.7982   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4186    0.7605   -0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    0.8374    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610   -0.9279   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231   -1.6630    2.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438    0.1389    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.3649   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -0.0776    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355    0.5147   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.9408   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    1.4231    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213   -0.6372   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.2225    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    0.0760   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.7362   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.7817   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    1.0781    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    1.6277    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    0.5480   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -0.0769   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.9523    1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    1.1743   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -1.9438   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.2764    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -1.3134   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371    2.0085    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -1.5690   -1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    1.7669    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    2.6331    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.6057   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6045    1.7083   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    0.7257    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  3  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54144655

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.63
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.45
31 0.45
32 0.5
4 -0.57
5 -0.56
6 0.03
7 0.03
8 0.04
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
21

> <PUBCHEM_CONFORMER_ID>
033A2E8F00000004

> <PUBCHEM_MMFF94_ENERGY>
64.0381

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17022903432632517785
10595046 47 18202001061985163644
11796584 16 16988845012084776926
12107183 9 17552649045142796467
12236239 1 18413389830567981781
12592029 89 18060424573422980806
12730499 353 18040721350764951522
12788726 201 16917077620091182410
12916748 109 17748826302594992036
13167823 11 18273493468481217646
13533116 47 18410291381231662890
1420 363 17821732732309699089
14341114 176 18342742918169121069
15183329 4 17489873721867174545
17834072 33 18272367585595956077
17844677 252 18342463616446264820
18186145 218 18113892763087627972
19489759 90 13470412171446988887
19784866 240 17346328042597761574
200 152 17989207049333864744
20645477 70 18271529698397618942
21033648 29 17240747524028831060
21267235 1 18273220793602307117
22079108 93 18040715900282277257
221357 26 18411417298107566404
22224240 67 17167863088856710609
22956985 138 15214960979722853210
2297311 6 17275393105149325321
23035841 295 18411135836142026811
23522609 53 17630912540954998673
23536379 177 18059857255133864995
23559900 14 17988352771290066865
23569943 247 18044656386980546434
3004659 81 17775571918835450350
34797466 226 16917073299939962732
3545911 37 18343020012548325540
4073 2 18336266863881259458
4214541 1 18202283571927777253
474 4 18260548982470105284
5104073 3 18059852895752915011
542803 24 18410009940097628405
59755656 215 17676767595622639634
59755656 520 17894908555100514099
633830 44 18260263045000878844
7495541 125 17060331963719176193
77779 3 18273494580851431900

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
15.06
1.48
1.11
3.76
0.03
0.46
-0.43
-2.62
-1.06
0.19
0.37
0.47
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
877.989

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$