137185901
  -OEChem-03252314473D

 27 30  0     0  0  0  0  0  0999 V2000
    3.9829   -0.1864    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    2.9436   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.4971    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    0.7069   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403   -2.2422   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.5751   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -1.4817   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.6533   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.9372   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.8051   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -2.8459   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    0.1702    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    1.6709   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -1.0451    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    1.4495    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -3.1486   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187    1.3047    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.0328    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866   -3.6265   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    2.7202   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -2.0860    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -4.1855   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.0792    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529   -0.2950    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.6326    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.3231    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137185901

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 0.34
11 0.56
12 -0.15
13 0.05
14 -0.15
15 -0.15
16 0.09
17 0.16
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.53
4 0.29
5 -0.62
6 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
082D4A6D00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1579

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17551493871784428632
10411042 1 17257934793705413775
10608611 8 18263642875304792861
10693767 8 18058723589948141239
10967382 1 18410855425905683911
10980938 120 18410012096213272523
11471102 20 18338230449787614759
11578080 2 16735790018333742750
12553582 1 17690566286442300107
13140716 1 18410291376324512752
13380535 76 18408884057402465859
13583140 156 16879327095374290777
138480 1 18122624955349308546
13897977 150 18409727318596537367
14790565 3 18337966652886595868
15196674 1 18410574028111673606
15309172 13 18339089275706128065
15442244 35 18052258393146646529
15536298 74 18271806753040591870
16945 1 18266460004035388391
193761 8 17762056940290743910
19591789 44 18410577313883312182
20510252 161 18054796340798176721
20645477 70 18336539409847451247
20905425 154 18125161528558225294
21267235 1 18411428301597286455
21421861 104 17682117677453386899
21524375 3 18335137617656835883
221490 88 18336836307746318835
2334 1 18410573972430202979
23402539 116 18271798030294219382
23419403 2 17462538655851822662
23463225 33 18336543824303646163
23558518 356 17396694754288720776
23559900 14 18267579109335734274
238 59 17756945053314822941
25 1 18408039593864899615
2748010 2 18410294674928077967
3091708 16 9260526171177186363
335352 9 18410573959444977286
34934 24 18339634526115185591
350125 39 17905334274847233097
352729 6 17977668932962211039
5104073 3 18410012173702227713
53812653 166 18413667998002961344
6138700 20 18267027159616913206
7364860 26 18340487746890653751
7832392 63 18124596384214209977
81228 2 17187274111672570099
8272917 22 18341055112576571791
84936 182 18202560678949271689
9709674 26 18410296874416057259

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
5.85
3.31
0.59
2.48
0.7
0
-1.68
0
-1.6
0
0.05
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
842.418

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$