6044158
  -OEChem-04252408033D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.3095   -1.8512   -1.2401 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -2.1790    0.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.8319    0.9246 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765   -0.7996    0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.1100   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.7241    0.3659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -0.0926    0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    0.9703   -0.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.2421   -0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.0997    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.0541   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   -1.7308    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.3736   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    0.5599    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689   -0.0022   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    2.0109    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.4570   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    2.9989    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.8484    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -0.8608    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.3871    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.9396   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -2.6008    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707   -2.0730   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.1064   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.0499   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    0.9069    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    2.9065   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    2.9429    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    4.0023    0.1088 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 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6044158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
8
4
2
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.27
11 0.27
12 0.28
13 0.28
14 0.45
15 0.39
16 0.39
17 1.08
18 0.06
2 -0.34
27 0.36
3 -0.34
4 -0.56
5 -0.54
6 -0.31
7 -0.5
8 -0.45
9 -0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 8 9 14 15 16 rings
6 4 5 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
005C39FE00000001

> <PUBCHEM_MMFF94_ENERGY>
56.2675

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411983520736377014
12553582 1 18339357599234970067
13167823 11 18334859390318875314
14790565 3 18052262791178463849
14965852 173 18410009893042820664
15442244 35 18119808011328635098
15669948 3 18338509751104633192
16752209 62 18339625785735776203
17492 89 18335986376668457818
17834074 16 18411983520846808918
18186145 218 16950000335722098976
19050596 39 18408040685134603032
200 152 18334011713787023542
20291156 8 18410013268728872780
20871999 31 18335691741974495821
21267235 1 18409176505994159530
21634736 98 18335423499849903252
221490 88 18410299125157599490
22213442 358 18339923826179768929
2306618 200 18131074788028823481
23402539 116 18259982665710223052
23402655 69 18260832540906588924
23557571 272 18271817799986562780
23559900 14 18270392777535674568
2748010 2 18267848648883451777
2871803 45 18335697282187044598
3312278 4 18409731737943974144
3421961 26 17832714847964664763
4214541 1 18337673014667192356
5104073 3 18411417289781012960
559249 180 18119523237606154970
57096353 35 18261118508344978612
58051976 100 18335704888695179006
58051976 378 18341047415947873638
633830 44 16660938673161751272
67856867 119 18333728040499642520
77779 3 18409169883597414892
8809292 202 18410856533975506992
93112 12 18337391548227694756
9709674 26 18199189486362497398

> <PUBCHEM_SHAPE_MULTIPOLES>
317.84
8.42
2.74
0.73
7.36
0.7
-0.05
-3.06
-0.87
-2.07
0.07
-0.13
-0.18
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.489

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$