HMDB0000217 RDKit 3D NADP 76 80 0 0 0 0 0 0 0 0999 V2000 -10.2455 -1.7030 -2.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2839 -2.2860 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9879 -3.5100 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6727 -1.5682 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9324 -1.9821 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 -1.3622 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4033 -0.3311 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 0.0943 -0.1464 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.3119 1.2052 -0.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9590 1.1534 -0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 1.5806 0.9610 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8198 0.4759 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.7739 0.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -0.4033 -0.0450 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6913 -1.6542 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 0.3346 -1.6820 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.2583 -0.6934 0.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -0.8708 -1.5508 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0688 0.2721 -2.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 -2.2918 -2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -1.0584 -1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -1.1406 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -1.3057 -0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6770 -0.2776 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 -0.3507 -0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2631 0.8162 0.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 1.6179 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 2.7381 1.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 2.6872 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2758 3.5863 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 4.7881 2.3674 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4955 3.2366 1.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 2.0635 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6536 1.2326 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 1.4820 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -1.6697 0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0943 -2.6975 -0.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 -2.7574 -1.2090 P 0 0 0 0 0 5 0 0 0 0 0 0 7.3683 -2.0171 -2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9577 -4.3422 -1.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8310 -2.0690 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.8137 1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2595 -3.1941 1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 2.3615 1.4734 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3031 3.7696 1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7038 2.4745 0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3848 3.5516 -0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 -0.5491 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0986 -1.3008 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0582 -1.6699 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6756 -2.7774 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5029 -1.6853 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.1237 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 1.4944 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 2.3779 0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.4936 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 0.3318 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2817 -2.9505 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 -0.1599 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -2.0227 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -2.1681 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.4455 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.3564 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7006 4.7797 3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4347 5.6835 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6786 1.9024 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -1.8047 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 -4.3728 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7464 -2.2579 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 -1.3139 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -3.6639 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 2.1967 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 3.8393 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7270 2.5067 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 4.3444 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6205 -0.2469 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 18 21 1 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 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 25 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 36 42 1 0 42 43 1 0 11 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 8 48 2 0 48 4 1 0 46 9 1 0 42 23 1 0 35 26 1 0 35 29 1 0 1 49 1 0 1 50 1 0 5 51 1 0 6 52 1 0 7 53 1 0 9 54 1 6 11 55 1 6 12 56 1 0 12 57 1 0 20 58 1 0 22 59 1 0 22 60 1 0 23 61 1 6 25 62 1 6 27 63 1 0 31 64 1 0 31 65 1 0 33 66 1 0 36 67 1 1 40 68 1 0 41 69 1 0 42 70 1 1 43 71 1 0 44 72 1 1 45 73 1 0 46 74 1 1 47 75 1 0 48 76 1 0 M CHG 2 8 1 16 -1 M END