HMDB0015705 RDKit 3D Ivacaftor 57 59 0 0 0 0 0 0 0 0999 V2000 -4.7314 3.2753 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 2.0043 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 2.3186 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 1.0135 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 1.4736 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 0.2434 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -0.2468 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 -1.5832 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -2.5771 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -2.1827 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -1.5608 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.5272 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.0328 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 0.6202 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 1.7404 0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -0.0313 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.7538 -1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 -1.3735 -2.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -1.3268 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 -1.9570 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8614 -1.8757 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -1.1563 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 -0.5299 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -0.5989 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 0.0399 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 0.6749 1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.7724 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 2.2518 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 3.5212 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8144 3.7744 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 3.0139 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 3.9545 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 3.4073 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 2.2157 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 1.6493 3.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 1.3593 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 0.7643 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3016 0.0894 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -0.3498 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 -3.3600 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -3.1468 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -2.1224 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 -2.2937 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -3.2285 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -1.6442 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 -0.5454 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2854 -2.3262 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -1.8702 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -0.9146 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -0.8491 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -1.9211 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -2.5122 -2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7910 -2.3606 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7821 -1.0723 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 0.0432 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 2.4245 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 4.0660 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 7 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 12 27 1 0 27 28 2 0 28 29 1 0 28 5 1 0 25 16 1 0 24 19 1 0 1 30 1 0 1 31 1 0 1 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 4 36 1 0 4 37 1 0 4 38 1 0 6 39 1 0 9 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 11 48 1 0 13 49 1 0 17 50 1 0 18 51 1 0 20 52 1 0 21 53 1 0 22 54 1 0 23 55 1 0 27 56 1 0 29 57 1 0 M END