HMDB0015447 RDKit 3D Penbutolol 50 51 0 0 0 0 0 0 0 0999 V2000 -4.8793 1.6345 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 0.1536 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6464 -0.1269 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 -0.6771 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -0.1459 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 0.4778 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.0821 1.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1067 0.7547 2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 0.5841 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.4037 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -0.7191 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -2.0053 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -3.1398 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -2.9747 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -1.7053 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -0.6312 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 0.7434 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 0.8584 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8573 0.8623 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 0.9111 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 1.2689 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 2.1732 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7974 1.8943 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 1.9391 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6770 -0.2579 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 -1.0777 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 0.7386 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1810 -1.3088 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -1.3753 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -0.0781 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -0.1663 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 0.2975 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 1.5864 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -0.9803 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 0.1972 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 1.6750 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 0.0734 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -2.2221 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -4.1419 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -3.8092 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -1.5579 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 1.3960 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 1.8411 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 0.1042 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 -0.0346 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5104 1.7518 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -0.0791 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 1.7209 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 2.3469 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 0.7438 -1.5776 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 1 0 6 7 1 0 7 8 1 0 7 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 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 16 11 1 0 21 17 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 1 8 35 1 0 9 36 1 0 9 37 1 0 12 38 1 0 13 39 1 0 14 40 1 0 15 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 M END