KEGG:C08119 Ceftriaxone disodium salt hemiheptahydrate -ISIS- 03300515562D 85 80 0 0 0 0 0 0 0 0999 V2000 1.3266 -7.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3301 -6.6430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0427 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -6.6430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0496 -6.2290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -7.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -8.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -8.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -6.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -7.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -9.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -9.1176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8872 -6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -7.4805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -7.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -7.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -5.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -4.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -7.4874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9029 -8.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -6.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -5.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -7.9047 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6190 -6.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -9.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -6.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -5.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -8.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -9.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -5.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -9.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -5.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -9.0887 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.6314 -7.9484 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -7.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3301 -6.6430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0427 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -7.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -6.6430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0496 -6.2290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -7.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -8.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -8.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -6.0559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7656 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 -7.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -9.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -9.1176 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8872 -6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -7.4805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -5.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -7.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9064 -7.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -5.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -4.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -7.4874 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9029 -8.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5802 -6.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -5.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -4.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3385 -7.9047 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 5.6190 -6.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -9.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -6.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -5.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -5.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -8.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -9.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -5.5240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 -9.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -5.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -9.0887 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 7.6314 -7.9484 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3583 -7.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 2 0 0 0 0 31 35 1 0 0 0 0 33 36 2 0 0 0 0 4 5 1 0 0 0 0 7 11 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 2 0 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 45 50 1 1 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 2 0 0 0 0 48 54 1 0 0 0 0 50 55 1 0 0 0 0 52 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 57 61 2 0 0 0 0 59 62 1 0 0 0 0 59 63 2 0 0 0 0 60 64 2 0 0 0 0 60 65 1 0 0 0 0 61 66 1 0 0 0 0 62 67 1 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 64 70 1 0 0 0 0 65 71 2 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 69 74 2 0 0 0 0 71 75 1 0 0 0 0 73 76 2 0 0 0 0 44 45 1 0 0 0 0 47 51 1 0 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 42 77 1 6 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 2 37 1 6 0 0 0 M CHG 8 14 -1 27 -1 38 1 39 1 54 -1 67 -1 78 1 79 1 M STY 2 1 MUL 2 MUL M SLB 2 1 1 2 2 M SAL 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SAL 1 15 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 M SAL 1 15 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 M SAL 1 15 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 M SAL 1 3 77 78 79 M SPA 1 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SPA 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 M SPA 1 9 31 32 33 34 35 36 37 38 39 M SDI 1 4 -5.4300 -10.6400 -5.4300 -4.1000 M SDI 1 4 8.6100 -4.1000 8.6100 -10.6400 M SMT 1 2 M SAL 2 7 40 80 81 82 83 84 85 M SPA 2 1 40 M SDI 2 4 9.3900 -7.9000 9.3900 -6.6900 M SDI 2 4 10.8200 -6.6900 10.8200 -7.9000 M SMT 2 7 M END