HMDB0014462 RDKit 3D Gefitinib 55 58 0 0 0 0 0 0 0 0999 V2000 -0.0851 -6.0340 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -4.6925 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -3.6835 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -4.0049 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 -3.0480 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -3.3973 0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 -2.5008 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 -1.2212 0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -0.7546 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 0.6122 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 1.6887 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 2.9706 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 4.0955 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 3.9655 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 5.0822 0.1565 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 2.7268 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 2.5246 0.8209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 1.5946 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -1.7021 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -1.3907 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -2.3519 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -1.9534 -0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -0.5987 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -0.3798 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.0900 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.4991 -0.3456 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 2.9082 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 3.1907 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 2.2404 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 1.0378 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 0.7867 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -6.1839 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 -6.3110 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -6.6920 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -5.0325 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2730 -2.8659 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 0.8736 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 3.1123 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 5.0806 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 0.6312 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.3502 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -0.0221 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 -0.1365 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.8693 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -0.8822 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 1.6017 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5121 1.4821 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4164 3.3536 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 3.3728 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 4.2249 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 3.0135 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 0.2323 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 1.1139 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 1.2455 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 -0.2923 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 9 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 21 3 1 0 31 26 1 0 19 5 1 0 18 11 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 0 7 36 1 0 10 37 1 0 12 38 1 0 13 39 1 0 18 40 1 0 20 41 1 0 23 42 1 0 23 43 1 0 24 44 1 0 24 45 1 0 25 46 1 0 25 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 28 51 1 0 30 52 1 0 30 53 1 0 31 54 1 0 31 55 1 0 M END