73677
    alatis_output_mol

 42 45  0     1  0  0  0  0  0999 V2000
    3.8476   -2.5930    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -3.4859    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    2.7409    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -0.1274    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    2.5689   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -1.2774    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007   -2.0313    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.2428   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561    1.1315    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.1714   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.1900    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.6606   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.1421    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -1.5566   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    0.0911   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -0.2096   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.4151   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    1.3018    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    2.1191   -0.5156 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9579    2.8053   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -1.5708    1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -3.3306   -1.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    1.2525    1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    2.4210   -1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    2.2391    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    0.2685   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -2.5354   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    2.4135    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -3.2899    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -3.0314   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.4822    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -3.8805    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -4.0454   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -3.6858    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    3.7344    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    2.8240    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    2.0863    3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -0.2010    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    3.3948    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.6828    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -0.8168    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    3.3569   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7 13  2  0  0  0  0
  8  5  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16 14  2  0  0  0  0
 19 40  1  0  0  0  0
 20  5  2  0  0  0  0
 21 13  1  0  0  0  0
 21 41  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 24 42  1  0  0  0  0
 25  3  1  0  0  0  0
 25  9  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73677

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.17
10 -0.14
11 0.08
12 0.09
13 0.7
14 0.08
15 -0.14
16 0.08
17 0.08
18 0.09
19 0.63
2 -0.43
20 -0.14
21 0.09
22 0.14
23 0.63
24 0.08
25 -0.15
26 0.14
27 0.42
28 0.28
3 -0.23
33 0.15
37 0.4
38 0.45
39 0.06
4 -0.68
5 -0.53
6 -0.57
7 -0.36
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 2 10 12 13 19 rings
6 10 11 12 14 15 16 rings
6 17 18 20 21 24 25 rings
7 1 3 11 14 17 18 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00011FCD00000002

> <PUBCHEM_MMFF94_ENERGY>
121.3361

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.03

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18264778842155963355
10675989 125 15379905041794333196
11370993 70 18340765953576353593
11640471 11 16127795379924822382
12403259 226 17904486199253136335
12553582 1 18116438239437019927
12633257 1 18338519621045176099
12788726 201 17112416074667466052
13140716 1 18411129226192626610
13402501 40 18120655734139295380
13965767 371 18410845573525273720
14178342 30 18264196092862256616
14223421 5 18409733962589314342
14790565 3 18046919444256766508
14955137 171 18200595779441935790
16110190 28 18336532847353961122
16945 1 18337118937842197191
1813 80 16732704960457097188
20600515 1 17834405514611575006
20739085 24 18408046204241678292
21033648 29 18189879938274053997
21421861 104 17682987709606356211
21756936 100 17843113969037441960
22182313 1 18042403517998942373
23558518 356 18335423512608600891
23559900 14 18338249197045535981
2748010 2 18264489472992452919
350125 39 18411425033285189510
4409770 3 17464240639895715878
484985 159 15581121497504395968
5104073 3 18410579474499724363
7064713 232 18268994361121009657
7097593 13 18333729147767255000
7808743 9 17765992088829791696
9709674 26 18412268302864428799

> <PUBCHEM_SHAPE_MULTIPOLES>
523.4
7.97
4.21
1.36
1.25
0.95
0.11
-1.85
4.33
-0.92
-0.17
-0.37
-0.64
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1183.279

> <PUBCHEM_SHAPE_VOLUME>
274.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	26
2	C	22
3	C	28
4	C	25
5	C	27
6	C	20
7	C	15
8	C	21
9	C	24
10	C	18
11	C	12
12	C	10
13	C	16
14	C	14
15	C	17
16	C	11
17	C	23
18	C	19
19	C	13
20	O	9
21	O	5
22	O	8
23	O	6
24	O	4
25	O	7
26	O	1
27	O	3
28	O	2
29	H	34
30	H	35
31	H	36
32	H	32
33	H	31
34	H	30
35	H	42
36	H	41
37	H	40
38	H	33
39	H	39
40	H	29
41	H	38
42	H	37


> <ALATIS_Mixture_Map>

$$$$
