327277
    alatis_output_mol

 29 30  0     0  0  0  0  0  0999 V2000
    4.7329    0.3680   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -3.6832   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042    2.3698    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.7703    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484    2.0185    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    0.8665   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.7594   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -2.3682    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    1.4573    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.7570    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -0.4668   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.2046   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -0.1592   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.2817   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -2.1909    1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -1.2858   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.4355    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -1.3906   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -0.7440   -0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.9101    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -0.7111   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.6283   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -4.0024   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -4.4369    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -3.5875   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    3.3566    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060    2.7450    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    2.7355    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952    1.0929   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  2  0  0  0  0
  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9 12  2  0  0  0  0
 10  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
327277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
29
50
19
43
3
37
11
54
16
15
13
32
57
12
55
30
27
28
26
40
14
59
51
49
33
4
10
7
48
5
22
35
36
56
47
21
20
17
46
6
53
42
34
39
18
23
8
45
24
25
2
31
38
9
52
41
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 -0.18
14 -0.14
15 0.71
16 0.66
17 0.66
18 0.06
19 0.06
2 -0.23
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.23
4 -0.57
5 -0.57
6 -0.57
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0004FE6D00000001

> <PUBCHEM_MMFF94_ENERGY>
62.8458

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339636750697339306
10756046 5 18194679259457781077
10764073 3 15104186270210147098
11458722 379 18341898484743928548
11578080 2 17317606470532952092
12553582 1 18271509992950417191
12592029 89 17385720279734315026
13140716 1 18126277782469739569
15209289 33 18341335590683084817
15375462 189 18341333306177247513
16945 1 18342450457014363241
19591789 44 18268148845522274923
20645476 183 18042412489963745940
20905425 154 18128537072189398276
21421861 104 18046630005871800577
21501502 16 18268706109096881641
21524375 3 18260265278499982198
21634736 98 18051136895302227030
2334 1 17619897800992046867
23402539 116 18343301466366886460
23419403 2 16842195582724594762
23559900 14 17767956546197841166
25147074 1 18056193571338566489
2748010 2 17835231629863716217
2871803 45 18269541892816525949
34934 24 18272087133117211617
4340502 62 17677915465004581057
43471831 8 18410851019527902674
474 4 18114190700357577188
57177213 63 18335423430640010933
6138700 20 18193282884830303598
6992083 37 16900470334514329434
7364860 26 18196371407784706986
81228 2 17324073123333185027
90316 7 16532567121126820306

> <PUBCHEM_SHAPE_MULTIPOLES>
355.8
6.37
3.13
1.09
0.24
2.66
-0.03
-1.23
2.57
0.76
-0.79
0.33
0.05
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.376

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10




>  <ALATIS_Standard_InChI>
InChI=1S/C13H10O6/c1-7(14)17-10-5-3-9-4-6-11(16)19-12(9)13(10)18-8(2)15/h3-6H,1-2H3

>  <ALATIS_Warnings>

>  <ALATIS_Errors>

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


>  <ALATIS_Mixture_Map>

$$$$
