5381458
    alatis_output_mol

 29 30  0     1  0  0  0  0  0999 V2000
   -5.8771    0.5433   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.3870   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541    0.0905   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    0.9264    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    1.3109    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.2626   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0425    0.4868    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.7607    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -0.5701    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.0190    0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9367   -1.0600    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -1.4867   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532   -0.4845   -0.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -2.2499   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.7049   -0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    1.7204    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.9136   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4044    0.1182    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    0.2021   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9666    1.6331    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    2.1326   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    2.6153    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    3.3069   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.9862   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    1.9981    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    2.3887    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    1.0972   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    0.1319    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -1.2598    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  1  1  0  0  0  0
  3 24  1  0  0  0  0
  4  3  2  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 26  1  0  0  0  0
  6  2  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 29  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5381458

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
12 -0.15
13 0.71
14 0.08
15 -0.15
16 -0.29
17 0.14
2 -0.68
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.23
4 -0.57
5 -0.57
6 0.28
7 0.34
8 0.49
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 9 anion
6 1 6 7 8 9 10 rings
6 3 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00521D5200000001

> <PUBCHEM_MMFF94_ENERGY>
33.9108

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834114147729822626
10967382 1 18410855442958848616
11471102 20 18410573989473058581
11578080 2 16914805110119548627
11680986 33 18335995223899602226
12236239 1 17775283846715203977
12592029 89 18334857182336381595
12644460 14 18260551086755654329
13140716 1 18337381764402841250
13380535 76 18411982476774285974
13836976 161 18408325483872682116
13862211 1 18339074891518249338
14251717 144 18411417276658603383
14897335 6 18339078293163677964
14911166 2 18411708664530616294
15196674 1 18338516447217220843
15536298 74 18342458149026334244
16945 1 18410008815201065220
18186145 218 18341332206280627645
200 152 18201994396907972713
20645477 70 18337388249903840575
21267235 1 18411708651107825807
21501502 16 18266453381433233846
21524375 3 18411981356025088111
2334 1 18122344842246171080
23402539 116 18201430389875560781
23402655 69 18343298163552697557
23463225 33 18337389344460968595
23557571 272 13830132754876567547
23558518 356 17467909009807211688
23559900 14 18200599232785805692
2748010 2 18337962297488414670
3071541 37 18408046207961496253
335352 9 18410575080943235422
33824 294 18408040693455629259
34934 24 18339920549457345184
350125 39 18337673014298492420
4047638 21 18407760352223794472
42630746 31 18413389817751489327
449060 62 18413390946927182329
4990 188 17918281943503432621
5104073 3 18337107976921744787
537710 114 18342176661286255505
6333272 397 18409729547631894483
633830 44 18272656706089259517
69090 78 18411133658329701207
7364860 26 18341614794022944526
8272917 22 18341899533127314503
9999458 23 18113057138556035198

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
8.6
2.27
0.61
9.36
0.67
0
-2.95
-0.14
-1.8
-0.09
-0.02
-0.04
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.683

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10




>  <ALATIS_Standard_InChI>
InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1

>  <ALATIS_Warnings>

>  <ALATIS_Errors>

>  <ALATIS_Map>
new index	atom name	original index
1	C	17
2	C	11
3	C	16
4	C	15
5	C	12
6	C	6
7	C	14
8	C	10
9	C	9
10	C	7
11	C	8
12	C	13
13	O	2
14	O	4
15	O	5
16	O	1
17	O	3
18	H	28
19	H	29
20	H	27
21	H	20
22	H	22
23	H	21
24	H	26
25	H	25
26	H	23
27	H	18
28	H	19
29	H	24


>  <ALATIS_Mixture_Map>

$$$$
