5280378
    alatis_inchified_mol

 32 34  0     0  0  0  0  0  0999 V2000
    6.4767   -0.2238   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.1798    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.1531   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -1.2986   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0519    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.0250   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -1.5867    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.0685   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.5773   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    0.2306    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    0.0260   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -0.0256    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.5407   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    0.3664    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    0.7830   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -0.8186    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2336    0.3010   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.9666    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.1500    0.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    1.8480   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    0.6962   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -1.1151   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -0.3204   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    0.2380    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.1904   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785   -2.1174   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652    0.0129    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -0.0298   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -2.6245    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    2.0997   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.5077   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.5362   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  2  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  4  2  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 14 16  1  0  0  0  0
 15  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 32  1  0  0  0  0
 18 16  2  0  0  0  0
 19  1  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
M  END

> <PUBCHEM_COMPOUND_CID>
5280378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.07
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
4 -0.53
5 -0.01
6 0.09
7 0.03
8 0.47
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
0050927A00000001

> <PUBCHEM_MMFF94_ENERGY>
69.8869

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17846203489632047242
10968037 39 18260268563801719628
11315181 36 18272938236399514880
11524674 6 16774077375408135742
11963148 33 18335977675297305411
12011746 2 18341608213932619461
12107183 9 17247500488075450992
12236239 1 17676205762745479656
12390115 104 18128825136247983881
12403259 415 18272922813235544288
12403814 3 17385719176207418229
12788726 201 18114740434734052545
13140716 1 18266178512633215401
13288520 33 18411983567927840965
13533116 47 17749100059573462154
13760787 19 17385722517291236259
13862211 1 18410289251007063639
14386348 63 17846501430701051870
15042514 8 18267022941737560159
15048467 5 15864068767349493559
15196674 1 18338233890093452369
16988056 13 14800918680663645876
17804303 29 18340484564720651801
17834072 33 17967533484791003276
18681886 176 18261955245394608416
19141452 34 17632574998288187983
200 152 16443058421871472846
20279233 1 17775290473200836998
21033648 29 17060042723267735888
21267235 1 18337394937379059915
2297311 6 18342745108787220580
23035841 295 18335420153722265594
23175994 123 17131834278668255192
23402539 116 18412821408419991855
23536379 177 16008742494647941109
23557571 272 18201160962097921124
23559900 14 18342454893705127960
26918003 58 16272209708077897143
3004659 81 18260551138907386108
335352 9 18410009949536830845
34797466 226 18272943743486812796
3545911 37 18412545396921295143
4340502 62 15051736417164008125
474 4 16951699193210182236
5104073 3 18338802346469267617
542803 24 17603303756398499606
59755656 215 18341334405277957790
67856867 119 18115875272889889836
69090 78 17346593101650258759
7495541 125 18131349739546420544

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
13.23
1.39
0.97
5.2
0.08
-0.12
1.06
1.53
-1.51
0.02
1.27
-0.02
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.559

> <PUBCHEM_SHAPE_VOLUME>
207.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3

$$$$
