HMDB0249337 RDKit 3D Bofumustine 53 55 0 0 0 0 0 0 0 0999 V2000 -3.9412 -3.4184 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -3.0412 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -4.0862 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 -2.8156 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -2.2759 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -1.3598 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -1.2956 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 -0.3772 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -0.1842 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -0.8546 1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 0.7414 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 1.5001 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 2.3710 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 2.5083 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7240 3.4152 -1.1109 N 0 0 0 0 0 4 0 0 0 0 0 0 8.7857 3.5166 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 4.1649 -2.2355 O 0 0 0 0 0 1 0 0 0 0 0 0 6.9111 1.7627 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 0.8830 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -0.1204 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -0.0128 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 0.5349 0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 1.7552 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 2.4034 1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 2.2579 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0887 1.5985 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7522 2.0286 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 3.7719 -2.2830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 3.4778 0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 4.5700 0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -1.3369 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -1.8037 1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.5082 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5903 -3.9613 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -4.1004 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 -4.8387 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -4.6916 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 -3.5996 2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -3.0632 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -1.6992 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -1.0675 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -2.2966 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 1.4421 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4116 2.9858 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8329 1.8420 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.3144 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.7251 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 0.0125 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 0.5086 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 1.8651 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 1.6837 -2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 1.5298 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.3614 2.4536 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 25 29 1 0 29 30 2 0 21 31 1 0 31 32 1 0 32 2 1 0 31 5 1 0 19 11 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 5 39 1 0 6 40 1 0 7 41 1 0 7 42 1 0 12 43 1 0 13 44 1 0 18 45 1 0 19 46 1 0 21 47 1 0 22 48 1 0 26 49 1 0 26 50 1 0 27 51 1 0 27 52 1 0 31 53 1 0 M CHG 2 15 1 17 -1 M END