53298900
  -OEChem-04262420193D

 27 28  0     0  0  0  0  0  0999 V2000
    4.0272   -1.0770   -1.0889 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    0.7103    0.0017 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241   -1.0767    1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406    1.5507    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.4009   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    1.6124   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    0.9322    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    0.0785   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    0.3888   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.2810   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.5616   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.1603    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.4860    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.2406   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683   -0.2933    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -2.4517   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -0.3200    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.5274    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -1.6228   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -2.4722    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    2.5027    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.5158   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -3.3871   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.5188    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7947   -0.0675    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.5932    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967   -0.0653   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53298900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.14
11 -0.15
12 -0.06
13 -0.14
14 0.77
15 0.37
16 0.14
17 1.16
18 0.06
19 0.15
2 -0.34
20 0.15
21 0.4
3 -0.34
4 -0.06
5 -0.57
6 -0.52
7 -0.66
8 0.01
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_CONFORMER_ID>
032D46D400000001

> <PUBCHEM_MMFF94_ENERGY>
64.5952

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855477661627751
11132069 177 18272649060672977811
11458722 379 18409453557128337439
12032990 46 18413112748920678861
12236239 1 17748825211124542578
12592029 89 18336267855755207931
13140716 1 18266738167703337331
13221675 6 18408886243419396251
13288520 33 18411984654543978431
13380535 76 18412546505017888167
13533116 47 15123239796901057390
13581323 91 18411136930836305044
13690532 89 18408321086163735267
13862211 1 18410568505464713135
14115302 16 18041287663492863279
14144814 61 18408884014563263938
14866123 147 16762558621408220018
15099037 51 18410572899062964519
15196674 1 18410856529601392261
15375358 24 18272651268523642318
15375462 189 18040988523473945938
15536298 74 18341048622311548152
16752209 62 18336535045749176315
16945 1 18410856530018182119
17802600 8 18411696595408952041
17804303 29 18412266137963027917
18186145 218 17677039265542148935
18522853 276 18412543223393562849
19141452 34 17988645237700199679
200 152 17775282777204868479
20028762 73 18059014033660831207
20510252 161 18272652307436392273
20645477 70 18412265055768595030
21029758 11 18343579664019766961
21267235 1 18409739477675572899
2297311 6 18271820007462447020
23175994 123 17203615890755137145
23402539 116 18272080613604360719
23463225 33 18335419054110475778
23559900 14 18270678796150486632
2748010 2 18194681694941666367
3286 77 17203322360316805985
335352 9 18410575080911463479
34934 24 18267298914686285824
4214541 1 18410856525681218180
43471831 8 18263078825555427003
474 4 17096660996601953300
5104073 3 18411138047665186745
5374978 207 18411694409286332040
54173680 148 18192997238775437259
559249 180 18043803196053161610
59755656 215 18337391539943955999
69090 78 18272649069310547703
7364860 26 18197498635079440016
8809292 202 18334860566744282179
9709674 26 18341619243266756670

> <PUBCHEM_SHAPE_MULTIPOLES>
326.91
8.87
1.99
0.67
1.75
0.06
0
-1.27
0.01
-0.57
0
0.33
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.514

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$