451988
    alatis_output_mol

 28 29  0     1  0  0  0  0  0999 V2000
    2.7777    0.7408    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    1.7543   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.7200   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -0.5648    0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9174    0.9977   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6740   -0.2750   -0.2483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7998   -0.5258   -0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0754    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4996    1.1498    0.0308 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.6671   -1.6428   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.3027    1.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.1410    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.4404   -0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.6310   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    1.0720    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    2.7389    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.8551   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777    1.6321   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.7840   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -0.8004    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    1.3779   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.4599   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.7823   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.0404    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -2.4248   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.8202    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.7796   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -2.9233    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  1  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  1  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  5  1  0  0  0  0
  7 23  1  0  0  0  0
  8  7  1  0  0  0  0
  8 24  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10 25  1  0  0  0  0
 11  5  1  0  0  0  0
 11 26  1  0  0  0  0
 12  7  1  0  0  0  0
 12 27  1  0  0  0  0
 13  8  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
451988

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
13 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.81
6 0.27
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
5 5 6 8 9 12 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006E59400000001

> <PUBCHEM_MMFF94_ENERGY>
28.3938

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.916

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18339349812707046112
12423570 1 16187796081613542350
12524768 44 18335416932407122670
13380535 21 18337967752502906596
15076042 46 18343868826766085953
15775835 57 18408327665758571424
16945 1 18267581505869372188
18185500 45 17975974593896216669
19973954 147 18410854356411321972
21040471 1 18410571812161957884
21501502 16 18411702080103125644
2334 1 18410007745284788164
23552423 10 18260265244008212678
23559900 14 18343029870537162628
241688 4 18335134263408580209
2748010 2 18336820914161010772
369184 2 17060328630603027657
5084963 1 18271233950321072953
528886 8 18338508634418501969
63268167 104 18409444782446672849
66348 1 18265613380118813772
7364860 26 18342457092949793012

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
3.85
2.19
0.76
0.3
0.4
-0.06
0.22
-0.4
0.06
0.17
-0.16
-0.17
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.209

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m0/s1

$$$$
