54725580
  -OEChem-04242412303D

 31 34  0     0  0  0  0  0  0999 V2000
    1.1834    1.8811    0.1896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    1.0719   -0.5280 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126    2.7595    0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716   -1.7535   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -1.3483   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.6531    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.6787   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.4183   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.9212    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648    0.5147    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.8610   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.5135    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.4046    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.7679   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -0.3638    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -0.9615   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    0.5092   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -1.2385    0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    0.5257   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531   -0.7233    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245    1.3874   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -2.8309   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -2.3297   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -2.6737   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    0.8118   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -2.2030    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4475   -1.2461    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    2.3410    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    1.5946   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    0.9060   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    2.9284    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54725580

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.3
11 -0.15
12 0.36
13 0.12
14 -0.15
15 -0.01
16 0.62
17 -0.14
18 -0.15
19 -0.14
2 -0.08
20 -0.15
21 0.18
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.53
31 0.45
4 -0.57
5 -0.49
6 -0.57
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 10 rings
5 2 15 18 19 20 rings
6 5 8 9 13 16 17 rings
6 6 7 10 11 12 14 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
03430BCC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4527

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.743

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835240048137916198
11045977 3 18261115188092912283
11578080 2 16843026787671380802
12107183 9 17762620586271467595
12236239 1 17775565343008333199
12403259 415 18114173117030668437
12596602 18 12901549018637447717
12616971 3 18131344224101401055
12788726 201 17489039205210655072
13167372 99 18201163152837106593
13402501 40 18335699425808391597
13533116 47 17418379060956499326
13675066 3 18260551172655116658
13785724 45 17906732501651913042
13862211 1 18413105048071126111
14341114 176 18334863835514925281
14790565 3 18411986849378203409
15099037 51 18412263930328901287
15183329 4 18340772554619288465
15196674 1 18410856594305567507
15788980 27 18201998837350145591
17844677 252 18410018732117417657
1813 80 16732978760438156348
18335252 114 18341602691032516725
200 152 17989204846216069491
20281389 69 18260266335547487013
20612939 158 18412829087853321136
20645477 70 18342742905732768046
21033648 29 18337943584669548657
21236236 1 18270964527640429625
21267235 1 18412271610305458854
21279426 13 18338517426306299325
21421861 104 17895738644167875026
21452121 103 18341042017332348752
21682296 61 18199477575336019478
21709351 56 18408879655730589095
21792934 111 18341317900156028128
21859007 373 18042945615496102140
221357 26 18341045242510156197
23402539 116 18202277009628894071
23402655 69 18273212006695227421
23557571 272 17168425957084505751
23559900 14 18411697711979129928
239999 70 18410858750764538286
2838139 119 18339355276417162573
29717793 49 17775570809990186764
3004659 81 18333733499117829886
335352 9 18411700972281385390
34934 24 18270395126645518880
350125 39 18410013213026485052
351380 180 18410011048552449633
3545911 37 18339364162324436112
38695281 34 18202562852566986615
4073 2 17968100875282011074
4214541 1 18408886239709705513
4340502 62 16588023506776436242
495365 180 17417803002736088512
5104073 3 18409168839603968691
542803 24 14996002138413389679
59755656 215 18335703780488465951
6138700 20 18337393721476449922
633830 44 18041553740911727107
90127 26 18114186353919278097
9996256 80 18341894147428774999
9999458 23 18260267451943494126

> <PUBCHEM_SHAPE_MULTIPOLES>
418.17
14.28
2.14
0.67
8.87
0.41
0
2.23
0.67
-1.48
-0.01
0.26
0.02
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.456

> <PUBCHEM_SHAPE_VOLUME>
228.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$