18156
  -OEChem-10091913013D

 28 30  0     0  0  0  0  0  0999 V2000
    3.9358   -1.3878    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.0554   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -1.3878   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    2.0549    1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    0.0736   -0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.0733    0.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.6422   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.6424    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0552    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.0371   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -2.0373    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.7346    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -0.3751    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.3173   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449   -0.3751   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    1.3169    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447    0.6672    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    1.6692   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.6672   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.6690    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.1392    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -2.6120   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.6125    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -3.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.6076    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    2.5868   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    0.6078   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    2.5865    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.62
15 0.62
16 0.62
17 -0.14
18 -0.14
19 -0.14
2 -0.57
20 -0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.24
6 -0.24
7 0.12
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000046EC00000001

> <PUBCHEM_MMFF94_ENERGY>
60.1748

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412820296477044979
10090160 65 18408318866029919395
10498660 4 18272089383484889521
12236239 1 18410853261104945217
12788726 201 17829321733327359162
13583140 156 17095521837708704211
14739800 52 18056743537906799576
14767858 380 18270104834401832087
14787075 74 18337110198174755691
15196674 1 18410856559639789571
15420108 30 16831512277093542096
15442244 35 18408601444744549498
15536298 74 18129102225398096030
17349148 13 18410568491893885602
17492 89 18411983554927875487
18186145 218 18410577245079238342
192875 21 18409724066995434705
200 152 18341323466391283071
20300324 65 17988643029907258381
204376 136 18408327687370454075
20510252 161 18197508526093438066
20715895 44 17975969870108268813
21033648 29 16370993118525400661
21524375 3 18410573989446775714
23184049 59 18186802461378046452
23366157 5 18191874409374936111
23402539 116 18272644670978940308
23557571 272 17418100939974317389
23559900 14 18059297544061110502
3091708 16 8976797191329776259
335352 9 18408604743522208214
352729 6 18338805631391865071
4340502 62 17749684991591276649
474 4 18334860485134492331
5104073 3 18408040718977422986
6328613 192 18335711581019552580
6333272 397 18409172107889593739
633830 44 18341616983886839615
7064713 232 18270113509450006912
7364860 26 18056201267292349934
7832392 63 18263082266308891012
9709674 26 18343027704697921118
9981440 41 18410009957283221203

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
9.2
2.53
0.89
0
0.7
0
-3.68
0
0
0
0
-0.22
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.321

> <PUBCHEM_SHAPE_VOLUME>
196.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$