KEGG:C13121 Aceglutamide aluminum ISISHOST01170522412D 1 1.00000 0.00000 16275 72 68 0 1 0 999 V2000 -0.8084 -12.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0959 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6166 -12.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3291 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0416 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 2.7541 -11.7084 0.0000 N 0 0 0 0 0 0 0 0 0 3.4666 -12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1791 -11.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0977 -10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4684 -12.9417 0.0000 O 0 0 0 0 0 0 0 0 0 2.0434 -12.9459 0.0000 C 0 0 0 0 0 0 0 0 0 1.3299 -13.3599 0.0000 O 0 0 0 0 0 0 0 0 0 2.7588 -13.3568 0.0000 O 0 5 0 0 0 0 0 0 0 7.2875 -12.2375 0.0000 Al 0 1 0 0 0 0 0 0 0 8.4042 -11.5833 0.0000 O 0 5 0 0 0 0 0 0 0 8.4042 -12.8833 0.0000 O 0 5 0 0 0 0 0 0 0 9.5290 -12.2233 0.0000 Al 0 1 0 0 0 0 0 0 0 10.6417 -11.5708 0.0000 O 0 5 0 0 0 0 0 0 0 10.6562 -12.8503 0.0000 O 0 5 0 0 0 0 0 0 0 11.7583 -12.2125 0.0000 Al 0 1 0 0 0 0 0 0 0 -0.8084 -12.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0959 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6166 -12.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3291 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0416 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 2.7541 -11.7084 0.0000 N 0 0 0 0 0 0 0 0 0 3.4666 -12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1791 -11.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0977 -10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4684 -12.9417 0.0000 O 0 0 0 0 0 0 0 0 0 2.0434 -12.9459 0.0000 C 0 0 0 0 0 0 0 0 0 1.3299 -13.3599 0.0000 O 0 0 0 0 0 0 0 0 0 2.7588 -13.3568 0.0000 O 0 5 0 0 0 0 0 0 0 -0.8084 -12.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0959 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6166 -12.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3291 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0416 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 2.7541 -11.7084 0.0000 N 0 0 0 0 0 0 0 0 0 3.4666 -12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1791 -11.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0977 -10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4684 -12.9417 0.0000 O 0 0 0 0 0 0 0 0 0 2.0434 -12.9459 0.0000 C 0 0 0 0 0 0 0 0 0 1.3299 -13.3599 0.0000 O 0 0 0 0 0 0 0 0 0 2.7588 -13.3568 0.0000 O 0 5 0 0 0 0 0 0 0 -0.8084 -12.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0959 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6166 -12.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3291 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0416 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 2.7541 -11.7084 0.0000 N 0 0 0 0 0 0 0 0 0 3.4666 -12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1791 -11.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0977 -10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4684 -12.9417 0.0000 O 0 0 0 0 0 0 0 0 0 2.0434 -12.9459 0.0000 C 0 0 0 0 0 0 0 0 0 1.3299 -13.3599 0.0000 O 0 0 0 0 0 0 0 0 0 2.7588 -13.3568 0.0000 O 0 5 0 0 0 0 0 0 0 -0.8084 -12.1292 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0959 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6166 -12.1250 0.0000 C 0 0 0 0 0 0 0 0 0 1.3291 -11.7125 0.0000 C 0 0 0 0 0 0 0 0 0 2.0416 -12.1209 0.0000 C 0 0 1 0 0 0 0 0 0 2.7541 -11.7084 0.0000 N 0 0 0 0 0 0 0 0 0 3.4666 -12.1167 0.0000 C 0 0 0 0 0 0 0 0 0 4.1791 -11.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0977 -10.8917 0.0000 O 0 0 0 0 0 0 0 0 0 3.4684 -12.9417 0.0000 O 0 0 0 0 0 0 0 0 0 2.0434 -12.9459 0.0000 C 0 0 0 0 0 0 0 0 0 1.3299 -13.3599 0.0000 O 0 0 0 0 0 0 0 0 0 2.7588 -13.3568 0.0000 O 0 5 0 0 0 0 0 0 0 15 17 1 0 0 0 17 16 1 0 0 0 5 6 1 1 0 0 17 18 1 0 0 0 6 7 1 0 0 0 17 19 1 0 0 0 2 3 1 0 0 0 18 20 1 0 0 0 20 19 1 0 0 0 7 8 1 0 0 0 38 39 1 1 0 0 39 40 1 0 0 0 35 36 1 0 0 0 40 41 1 0 0 0 35 42 2 0 0 0 36 37 1 0 0 0 40 43 2 0 0 0 38 44 1 0 0 0 37 38 1 0 0 0 44 45 2 0 0 0 34 35 1 0 0 0 44 46 1 0 0 0 2 9 2 0 0 0 3 4 1 0 0 0 7 10 2 0 0 0 5 11 1 0 0 0 4 5 1 0 0 0 11 12 2 0 0 0 1 2 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 25 26 1 1 0 0 51 52 1 1 0 0 52 53 1 0 0 0 48 49 1 0 0 0 53 54 1 0 0 0 48 55 2 0 0 0 49 50 1 0 0 0 53 56 2 0 0 0 51 57 1 0 0 0 50 51 1 0 0 0 57 58 2 0 0 0 47 48 1 0 0 0 57 59 1 0 0 0 26 27 1 0 0 0 22 23 1 0 0 0 27 28 1 0 0 0 22 29 2 0 0 0 23 24 1 0 0 0 27 30 2 0 0 0 25 31 1 0 0 0 24 25 1 0 0 0 31 32 2 0 0 0 21 22 1 0 0 0 31 33 1 0 0 0 14 16 1 0 0 0 64 65 1 1 0 0 65 66 1 0 0 0 61 62 1 0 0 0 66 67 1 0 0 0 61 68 2 0 0 0 62 63 1 0 0 0 66 69 2 0 0 0 64 70 1 0 0 0 63 64 1 0 0 0 70 71 2 0 0 0 60 61 1 0 0 0 70 72 1 0 0 0 M CHG 8 13 -1 14 3 15 -1 16 -1 17 3 18 -1 19 -1 20 3 M CHG 4 33 -1 46 -1 59 -1 72 -1 M STY 1 1 MUL M SLB 1 1 1 M SCN 1 1 HT M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 21 22 M SAL 1 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 M SAL 1 15 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 M SAL 1 15 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 M SAL 1 5 68 69 70 71 72 M SPA 1 13 1 2 3 4 5 6 7 8 9 10 11 12 13 M SMT 1 5 M SDI 1 4 -1.8200 -13.9900 -1.8200 -10.3600 M SDI 1 4 5.1200 -10.3600 5.1200 -13.9900 M END