5504281
  -OEChem-04232423113D

 27 28  0     0  0  0  0  0  0999 V2000
    4.0774   -1.0498   -1.0867 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.7503    0.0037 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703   -1.0481    1.0932 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471    1.6689   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    2.3873   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    1.4747   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    0.0592   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.3556   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -1.2947   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.5804   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767    0.1540   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -1.4858   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    1.2314   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.2839   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -2.4754   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -0.2972    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613   -0.5034    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -1.6441   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -2.4673   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    2.2524    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -3.4072   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.5385    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -2.5368   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831   -0.0630    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146   -1.5663   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -0.0135   -0.8618 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  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6 12  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>
5504281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.14
11 -0.15
12 -0.04
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 0.08

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0053FD1900000001

> <PUBCHEM_MMFF94_ENERGY>
63.644

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097917434311
11132069 177 18272368680891822115
11458722 379 18409452457616709663
12032990 46 18413112748915410605
12236239 1 17748825211135105074
12592029 89 18335986380767954267
13140716 1 18266738172003559875
13221675 6 18409167718390819155
13288520 33 18411984654538703679
13380535 76 18412546505007345167
13533116 47 15123521271919966070
13581323 91 18411136930846854548
13690532 89 18408321086163722275
13862211 1 18410568505443607631
14115302 16 18041287663482300791
14144814 61 18408884014563270434
15099037 51 18410572903363206567
15196674 1 18410575058909099397
15375358 24 18272933842990881758
15375462 189 18040988523463396418
15536298 74 18341330101583252096
16752209 62 18336252471260818377
16945 1 18410856534328954191
17802600 8 18411696595424776297
17804303 29 18412547617239967621
18186145 218 17604418721550786687
18522853 276 18412544322921014873
19141452 34 17988645233389401631
200 152 17775564252165754863
20028762 73 18058732558699938311
20510252 161 18272652307436398769
20645477 70 17346325847806241622
21029758 11 18343579663998680945
21029758 27 18186809110182872389
21267235 1 18409739477675566403
2297311 6 18271538532491011116
23175994 123 17203334411472903193
23402539 116 18272080613599105455
23463225 33 18335419054110488774
23559900 14 18270959171610268792
2748010 2 18194680595414233831
3286 77 17131546245555824249
335352 9 18410292502117686215
34934 24 18267298910401881026
4214541 1 18410855426174858656
43471831 8 18263079925061773531
474 4 17096660996607228052
5104073 3 18411419526957911729
5374978 207 18411412934357094152
54173680 148 18192997234475188715
559249 180 18043803196063704618
59755656 215 18337673019215653447
69090 78 18272649069305272951
7364860 26 18197780110050882416
8809292 202 18335142045989592859
9709674 26 18341899618747670310

> <PUBCHEM_SHAPE_MULTIPOLES>
326.91
8.92
1.99
0.67
1.97
0.03
0
-1.23
0.02
-0.61
0
0.34
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.03

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$