10790
    alatis_output_mol

 53 52  0     1  0  0  0  0  0999 V2000
    4.1254    0.0305    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    0.5593   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.2412   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0038   -0.2386    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2405   -0.5212   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.3272    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    0.0564   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466   -0.3545    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5075   -0.7786    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.8581   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.4223    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -0.1454   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7146   -1.0768   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.5813    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2441    0.6734   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1267   -0.8011   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650   -1.2880    0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    1.5220    1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.9663   -0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737   -0.5467   -0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0804   -1.4871    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.0409    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.5216    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.0922   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.6359   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.3157   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.2099   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    0.6161    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317   -1.0958    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4122    0.3305   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0387   -1.3905   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    0.8051    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.7485    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479   -0.8219   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997    0.8770   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -1.4303    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    0.0752    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.6180    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7268    0.0895    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    1.9363   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    0.3755   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    1.3125    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770   -0.4048    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951   -0.5671   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    0.9275   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5413   -1.9767   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9153   -0.2381   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524   -0.4215    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.0627   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -1.4736   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    1.3805    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    1.9386   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0493   -0.9770   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  1  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  2  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  4  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10  6  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11  7  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 16  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 15 11  1  0  0  0  0
 15 49  1  0  0  0  0
 17 13  1  0  0  0  0
 17 50  1  0  0  0  0
 18 14  1  0  0  0  0
 18 51  1  0  0  0  0
 19 15  1  0  0  0  0
 19 52  1  0  0  0  0
 20 16  1  0  0  0  0
 20 53  1  0  0  0  0
 21 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10790

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
47
74
71
72
22
38
87
108
11
41
50
32
14
82
24
36
91
67
59
3
15
31
78
95
93
43
8
5
6
45
30
66
58
53
44
104
16
85
90
73
81
109
65
92
27
55
23
76
18
10
100
4
42
75
106
25
99
35
63
7
13
88
70
86
39
56
20
79
84
107
48
29
64
69
37
62
17
12
77
103
68
40
60
97
102
34
26
54
98
89
9
51
49
21
101
28
57
83
52
96
94
80
105
46
19
2
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
19 0.06
2 -0.68
20 0.28
21 0.66
3 -0.68
4 -0.65
46 0.4
47 0.4
5 -0.57
52 0.4
53 0.5
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion
5 9 11 13 16 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00002A2600000001

> <PUBCHEM_MMFF94_ENERGY>
16.8556

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.811

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 14764629720505396927
11315181 36 16081380639594994172
11463208 3 18059299752534664054
12498461 61 17274818108989390199
12539745 222 18130790036820793305
14123256 10 18261111872045707243
14251764 46 18410856563934769871
14251920 17 18335140939164936412
14344974 52 13984671386124161447
15247644 1 18272371974974470614
155225 1 8070032168801885271
15690457 1 18412824681707336430
15706992 2 9295288374341111711
1754911 235 14996282535348287599
18335252 98 17703794699576900430
21095086 128 18409166606289526134
21150785 3 17603305943222584012
21267235 1 18060137643463212200
22224240 67 13973964307217012933
232437 2 18411138043517911599
246663 6 18272653454456001255
335352 9 14201399395550076591
33684 2 18342458145010883367
59521099 67 18114466751524940892
59521270 166 18114177511636501255
59682541 35 16559029394127097406
636775 8 17385729128158540963
67123 10 18407760343828876420
8209 1 14129059218418051124
9953998 17 13901902324139038397

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
39.74
1.23
0.92
3.01
0.17
0.1
-25.09
-3.33
-0.65
0.06
0.18
0.14
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.95

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

> <ALATIS_Standard_InChI>
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15-/m1/s1

> <ALATIS_Warnings>

> <ALATIS_Errors>

> <ALATIS_Map>
new index	atom name	original index
1	C	14
2	C	12
3	C	15
4	C	13
5	C	16
6	C	10
7	C	11
8	C	17
9	C	18
10	C	8
11	C	9
12	C	19
13	C	20
14	C	6
15	C	7
16	C	21
17	O	3
18	O	1
19	O	2
20	O	4
21	O	5
22	H	36
23	H	37
24	H	32
25	H	33
26	H	38
27	H	39
28	H	34
29	H	35
30	H	40
31	H	41
32	H	28
33	H	29
34	H	30
35	H	31
36	H	42
37	H	43
38	H	44
39	H	45
40	H	24
41	H	25
42	H	26
43	H	27
44	H	48
45	H	49
46	H	50
47	H	51
48	H	22
49	H	23
50	H	52
51	H	46
52	H	47
53	H	53


> <ALATIS_Mixture_Map>

$$$$
