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|
-INDIGO-01000000002D
61 60 0 0 1 0 0 0 0 0999 V2000
2.6755 -8.2622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1
7.0057 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8717 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6038 -8.2622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4699 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -8.7621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0681 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6662 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5322 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -8.7621 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
16.5322 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5322 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6662 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -5.2620 0.0000 C 0 0 2 0 0 0 0 0 0 0 1 0
13.9341 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0681 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4699 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -2.7620 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
13.0681 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6038 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -5.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -9.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 -7.2621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9963 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8624 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7284 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5944 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4604 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3265 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1925 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0585 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9245 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6566 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5226 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3886 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5944 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0585 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -5.7621 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
9 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
12 42 1 6 0 0 0
3 43 1 0 0 0 0
7 6 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 3 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 4 0 0 0 0
49 50 1 0 0 0 -1
50 51 2 0 0 0 0
51 52 1 0 0 0 4
52 53 1 0 0 0 0
53 54 1 0 0 0 8
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
49 59 1 0 0 0 0
53 60 1 0 0 0 0
55 61 1 0 0 0 0
M CHG 1 27 2
M RAD 1 24 1
M ISO 1 21 13
A 59
CYC
M STY 2 2 DAT 3 DAT
M SPL 1 3 2
M SLB 2 2 2 3 3
M SAL 2 8 1 2 3 4 5 6 7 8
M SAL 2 8 9 10 11 12 13 14 15 16
M SAL 2 8 17 18 19 20 21 22 23 24
M SAL 2 8 25 26 27 28 29 30 31 32
M SAL 2 8 33 34 35 36 37 38 39 40
M SAL 2 8 41 42 43 44 45 46 47 48
M SAL 2 8 49 50 51 52 53 54 55 56
M SAL 2 5 57 58 59 60 61
M SDT 2 MDLBG_FRAGMENT_STEREO F
M SDD 2 9.2156 -3.3377 DR ALL 1 1
M SED 2 abs
M SAL 3 1 9
M SDT 3 Purity
M SDD 3 -2.1546 -1.3607 DR ALL 1 1
M SED 3 Purity = 50%
M RGP 2 20 2 37 1
M END
Check query for atom 0 returns 0
Check query for atom 1 returns 0
Check query for atom 2 returns 0
Check query for atom 3 returns 0
Check query for atom 4 returns 1
Check query for atom 5 returns 0
Check query for atom 6 returns 0
Check query for atom 7 returns 0
Check query for atom 8 returns 0
Check query for atom 9 returns 0
Check query for atom 10 returns 0
Check query for atom 11 returns 0
Check query for atom 12 returns 0
Check query for atom 13 returns 0
Check query for atom 14 returns 0
Check query for atom 15 returns 0
Check query for atom 16 returns 0
Check query for atom 17 returns 0
Check query for atom 18 returns 0
Check query for atom 19 returns 0
Check query for atom 20 returns 0
Check query for atom 21 returns 0
Check query for atom 22 returns 0
Check query for atom 23 returns 0
Check query for atom 24 returns 0
Check query for atom 25 returns 0
Check query for atom 26 returns 0
Check query for atom 27 returns 0
Check query for atom 28 returns 1
Check query for atom 29 returns 0
Check query for atom 30 returns 0
Check query for atom 31 returns 0
Check query for atom 32 returns 0
Check query for atom 33 returns 0
Check query for atom 34 returns 0
Check query for atom 35 returns 0
Check query for atom 36 returns 0
Check query for atom 37 returns 0
Check query for atom 38 returns 0
Check query for atom 39 returns 0
Check query for atom 40 returns 0
Check query for atom 41 returns 0
Check query for atom 42 returns 0
Check query for atom 43 returns 0
Check query for atom 44 returns 0
Check query for atom 45 returns 0
Check query for atom 46 returns 0
Check query for atom 47 returns 0
Check query for atom 48 returns 0
Check query for atom 49 returns 0
Check query for atom 50 returns 0
Check query for atom 51 returns 0
Check query for atom 52 returns 0
Check query for atom 53 returns 0
Check query for atom 54 returns 0
Check query for atom 55 returns 0
Check query for atom 56 returns 0
Check query for atom 57 returns 0
Check query for atom 58 returns 0
Check query for atom 59 returns 0
Check query for atom 60 returns 0
Check query for bond 0 returns 0
Check query for bond 1 returns 0
Check query for bond 2 returns 0
Check query for bond 3 returns 0
Check query for bond 4 returns 0
Check query for bond 5 returns 0
Check query for bond 6 returns 0
Check query for bond 7 returns 0
Check query for bond 8 returns 0
Check query for bond 9 returns 0
Check query for bond 10 returns 0
Check query for bond 11 returns 0
Check query for bond 12 returns 0
Check query for bond 13 returns 0
Check query for bond 14 returns 0
Check query for bond 15 returns 0
Check query for bond 16 returns 0
Check query for bond 17 returns 0
Check query for bond 18 returns 0
Check query for bond 19 returns 0
Check query for bond 20 returns 0
Check query for bond 21 returns 0
Check query for bond 22 returns 0
Check query for bond 23 returns 0
Check query for bond 24 returns 0
Check query for bond 25 returns 0
Check query for bond 26 returns 0
Check query for bond 27 returns 0
Check query for bond 28 returns 0
Check query for bond 29 returns 0
Check query for bond 30 returns 0
Check query for bond 31 returns 0
Check query for bond 32 returns 0
Check query for bond 33 returns 0
Check query for bond 34 returns 0
Check query for bond 35 returns 0
Check query for bond 36 returns 0
Check query for bond 37 returns 0
Check query for bond 38 returns 0
Check query for bond 39 returns 0
Check query for bond 40 returns 0
Check query for bond 41 returns 0
Check query for bond 42 returns 0
Check query for bond 43 returns 0
Check query for bond 44 returns 0
Check query for bond 45 returns 0
Check query for bond 46 returns 0
Check query for bond 47 returns 0
Check query for bond 48 returns 1
Check query for bond 49 returns 0
Check query for bond 50 returns 1
Check query for bond 51 returns 0
Check query for bond 52 returns 1
Check query for bond 53 returns 0
Check query for bond 54 returns 0
Check query for bond 55 returns 0
Check query for bond 56 returns 0
Check query for bond 57 returns 0
Check query for bond 58 returns 0
Check query for bond 59 returns 0
-INDIGO-01000000002D
61 60 0 0 1 0 0 0 0 0999 V2000
2.6755 -8.2622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5416 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2736 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1
7.0057 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8717 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6038 -8.2622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4699 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -8.7621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0681 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6662 -8.7621 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0
16.5322 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -8.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -8.7621 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
16.5322 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3983 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5322 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6662 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -5.2620 0.0000 C 0 0 2 0 0 0 0 0 0 0 1 0
13.9341 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0681 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3360 -5.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4699 -5.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8002 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9341 -2.7620 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
13.0681 -4.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6038 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7378 -5.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2020 -9.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 -7.2621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
18.2643 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1303 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9963 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8624 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7284 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5944 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4604 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3265 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1925 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0585 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9245 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6566 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5226 -6.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3886 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5944 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0585 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7906 -5.7621 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
31 38 1 0 0 0 0
9 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
12 42 1 6 0 0 0
3 43 1 0 0 0 0
7 6 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 3 0 0 0
45 46 1 0 0 2 0
46 47 1 0 0 0 0
47 48 1 0 0 1 0
48 49 4 0 0 0 0
49 50 1 0 0 0 -1
50 51 2 0 0 0 0
51 52 1 0 0 0 4
52 53 1 0 0 0 0
53 54 1 0 0 0 8
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
49 59 1 0 0 0 0
53 60 1 0 0 0 0
55 61 1 0 0 0 0
M CHG 1 27 2
M RAD 1 24 1
M ISO 1 21 13
M UNS 1 4 1
M RBC 1 33 -2
A 59
CYC
M STY 2 2 DAT 3 DAT
M SPL 1 3 2
M SLB 2 2 2 3 3
M SAL 2 8 1 2 3 4 5 6 7 8
M SAL 2 8 9 10 11 12 13 14 15 16
M SAL 2 8 17 18 19 20 21 22 23 24
M SAL 2 8 25 26 27 28 29 30 31 32
M SAL 2 8 33 34 35 36 37 38 39 40
M SAL 2 8 41 42 43 44 45 46 47 48
M SAL 2 8 49 50 51 52 53 54 55 56
M SAL 2 5 57 58 59 60 61
M SDT 2 MDLBG_FRAGMENT_STEREO F
M SDD 2 9.2156 -3.3377 DR ALL 1 1
M SED 2 abs
M SAL 3 1 9
M SDT 3 Purity
M SDD 3 -2.1546 -1.3607 DR ALL 1 1
M SED 3 Purity = 50%
M RGP 2 20 2 37 1
M END
Check query for atom 0 returns 1
Check query for atom 1 returns 1
Check query for atom 2 returns 1
Check query for atom 3 returns 1
Check query for atom 4 returns 1
Check query for atom 5 returns 1
Check query for atom 6 returns 1
Check query for atom 7 returns 1
Check query for atom 8 returns 1
Check query for atom 9 returns 1
Check query for atom 10 returns 1
Check query for atom 11 returns 1
Check query for atom 12 returns 1
Check query for atom 13 returns 1
Check query for atom 14 returns 1
Check query for atom 15 returns 1
Check query for atom 16 returns 1
Check query for atom 17 returns 1
Check query for atom 18 returns 1
Check query for atom 19 returns 1
Check query for atom 20 returns 1
Check query for atom 21 returns 1
Check query for atom 22 returns 1
Check query for atom 23 returns 1
Check query for atom 24 returns 1
Check query for atom 25 returns 1
Check query for atom 26 returns 1
Check query for atom 27 returns 1
Check query for atom 28 returns 1
Check query for atom 29 returns 1
Check query for atom 30 returns 1
Check query for atom 31 returns 1
Check query for atom 32 returns 1
Check query for atom 33 returns 1
Check query for atom 34 returns 1
Check query for atom 35 returns 1
Check query for atom 36 returns 1
Check query for atom 37 returns 1
Check query for atom 38 returns 1
Check query for atom 39 returns 1
Check query for atom 40 returns 1
Check query for atom 41 returns 1
Check query for atom 42 returns 1
Check query for atom 43 returns 1
Check query for atom 44 returns 1
Check query for atom 45 returns 1
Check query for atom 46 returns 1
Check query for atom 47 returns 1
Check query for atom 48 returns 1
Check query for atom 49 returns 1
Check query for atom 50 returns 1
Check query for atom 51 returns 1
Check query for atom 52 returns 1
Check query for atom 53 returns 1
Check query for atom 54 returns 1
Check query for atom 55 returns 1
Check query for atom 56 returns 1
Check query for atom 57 returns 1
Check query for atom 58 returns 1
Check query for atom 59 returns 1
Check query for atom 60 returns 1
Check query for bond 0 returns 1
Check query for bond 1 returns 1
Check query for bond 2 returns 1
Check query for bond 3 returns 1
Check query for bond 4 returns 1
Check query for bond 5 returns 1
Check query for bond 6 returns 1
Check query for bond 7 returns 1
Check query for bond 8 returns 1
Check query for bond 9 returns 1
Check query for bond 10 returns 1
Check query for bond 11 returns 1
Check query for bond 12 returns 1
Check query for bond 13 returns 1
Check query for bond 14 returns 1
Check query for bond 15 returns 1
Check query for bond 16 returns 1
Check query for bond 17 returns 1
Check query for bond 18 returns 1
Check query for bond 19 returns 1
Check query for bond 20 returns 1
Check query for bond 21 returns 1
Check query for bond 22 returns 1
Check query for bond 23 returns 1
Check query for bond 24 returns 1
Check query for bond 25 returns 1
Check query for bond 26 returns 1
Check query for bond 27 returns 1
Check query for bond 28 returns 1
Check query for bond 29 returns 1
Check query for bond 30 returns 1
Check query for bond 31 returns 1
Check query for bond 32 returns 1
Check query for bond 33 returns 1
Check query for bond 34 returns 1
Check query for bond 35 returns 1
Check query for bond 36 returns 1
Check query for bond 37 returns 1
Check query for bond 38 returns 1
Check query for bond 39 returns 1
Check query for bond 40 returns 1
Check query for bond 41 returns 1
Check query for bond 42 returns 1
Check query for bond 43 returns 1
Check query for bond 44 returns 1
Check query for bond 45 returns 1
Check query for bond 46 returns 1
Check query for bond 47 returns 1
Check query for bond 48 returns 1
Check query for bond 49 returns 1
Check query for bond 50 returns 1
Check query for bond 51 returns 1
Check query for bond 52 returns 1
Check query for bond 53 returns 1
Check query for bond 54 returns 1
Check query for bond 55 returns 1
Check query for bond 56 returns 1
Check query for bond 57 returns 1
Check query for bond 58 returns 1
Check query for bond 59 returns 1
c1[n]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2c(c([n+](c[n]2)[O-])N)[n]1
-INDIGO-01000000002D
20 22 0 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 4 0 0 0 0
2 3 4 0 0 0 0
3 4 4 0 0 0 0
4 5 1 0 0 0 0
4 6 4 0 0 0 0
6 7 1 0 0 0 0
6 8 4 0 0 0 0
8 9 4 0 0 0 0
9 10 4 0 0 0 0
10 3 4 0 0 0 0
10 11 4 0 0 0 0
11 1 4 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 12 1 0 0 0 0
M CHG 2 6 1 7 -1
M END
Check query for atom 0 returns 0
Check query for atom 1 returns 0
Check query for atom 2 returns 0
Check query for atom 3 returns 0
Check query for atom 4 returns 0
Check query for atom 5 returns 0
Check query for atom 6 returns 0
Check query for atom 7 returns 0
Check query for atom 8 returns 0
Check query for atom 9 returns 0
Check query for atom 10 returns 0
Check query for atom 11 returns 0
Check query for atom 12 returns 0
Check query for atom 13 returns 0
Check query for atom 14 returns 0
Check query for atom 15 returns 0
Check query for atom 16 returns 0
Check query for atom 17 returns 0
Check query for atom 18 returns 0
Check query for atom 19 returns 0
Check query for bond 0 returns 0
Check query for bond 1 returns 0
Check query for bond 2 returns 0
Check query for bond 3 returns 0
Check query for bond 4 returns 0
Check query for bond 5 returns 0
Check query for bond 6 returns 0
Check query for bond 7 returns 0
Check query for bond 8 returns 0
Check query for bond 9 returns 0
Check query for bond 10 returns 0
Check query for bond 11 returns 0
Check query for bond 12 returns 0
Check query for bond 13 returns 0
Check query for bond 14 returns 0
Check query for bond 15 returns 0
Check query for bond 16 returns 0
Check query for bond 17 returns 0
Check query for bond 18 returns 0
Check query for bond 19 returns 0
Check query for bond 20 returns 0
Check query for bond 21 returns 0
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