HMDB0014671 RDKit 3D Erlotinib 52 54 0 0 0 0 0 0 0 0999 V2000 7.7761 1.8513 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 0.9644 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -0.1196 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 -1.4270 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 -2.4471 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -2.1596 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7122 -0.8765 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -0.5102 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -1.3962 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -2.6655 0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -3.5610 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -3.1612 1.4371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -1.9232 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 -1.5814 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 -0.3149 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 0.1241 1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -0.3852 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 -1.4473 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -0.8659 0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 -1.8974 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 0.6453 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 1.8953 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5748 3.0578 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 3.0494 -1.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 4.2874 -1.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 4.7968 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 0.2781 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -0.9986 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 0.1028 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.6259 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -1.6566 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7068 -3.4764 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -3.0003 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.5106 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -4.5833 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -2.3271 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -0.8275 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5156 0.4450 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 -2.2877 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 -1.8025 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -1.5224 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1600 -2.2722 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 -2.6774 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 3.4372 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 3.8616 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 2.2233 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 2.8848 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 4.1360 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 5.0910 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 5.7609 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 1.0025 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4244 1.1396 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 15 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 7 29 2 0 29 3 1 0 28 9 1 0 28 13 1 0 1 30 1 0 4 31 1 0 5 32 1 0 6 33 1 0 8 34 1 0 11 35 1 0 14 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 20 41 1 0 20 42 1 0 20 43 1 0 23 44 1 0 23 45 1 0 24 46 1 0 24 47 1 0 26 48 1 0 26 49 1 0 26 50 1 0 27 51 1 0 29 52 1 0 M END