HMDB0304435 RDKit 3D NADP+ 77 81 0 0 0 0 0 0 0 0999 V2000 11.5493 0.6993 -0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3037 -0.6804 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2339 -1.5222 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9587 -1.1118 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6493 -2.4508 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3546 -2.8041 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 -1.8437 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6802 -0.5430 0.2949 N 0 0 0 0 0 4 0 0 0 0 0 0 6.6081 0.4058 0.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3577 -0.1576 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.9958 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0898 0.6349 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.7793 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 1.4017 0.1463 P 0 0 1 0 0 5 0 0 0 0 0 0 0.2763 0.5431 1.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 2.8661 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 0.6710 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -0.8948 -1.1827 P 0 0 1 0 0 5 0 0 0 0 0 0 -0.7579 -1.3524 -2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -1.9138 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 -1.0629 -0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -0.1439 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -0.2768 0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5495 0.6400 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6511 0.1223 1.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8791 0.8206 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6263 1.5401 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6995 2.0496 1.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6558 1.6617 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 1.9055 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6713 2.6847 -1.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1475 1.3464 -2.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0313 0.6022 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2059 0.3630 -1.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 0.8912 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.3099 0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3884 -2.0946 1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6401 -2.9389 0.8208 P 0 0 0 0 0 5 0 0 0 0 0 0 -8.1746 -3.9382 1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9371 -1.9512 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1400 -3.7814 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -1.6568 0.6711 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8830 -2.4319 1.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 1.7930 -0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9021 3.1637 -0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 1.4237 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3685 2.5068 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9354 -0.2103 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7428 1.3592 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5333 1.0567 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4525 -3.1877 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1588 -3.8654 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 -2.1772 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 0.9369 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 1.5555 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 0.1190 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -0.0125 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 3.3804 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -2.0492 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 0.8832 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -0.3091 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -0.1771 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 0.0732 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4199 1.7033 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5681 2.3124 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6318 3.6260 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7712 0.1628 -3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 -1.4101 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3506 -1.6317 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1887 -4.0323 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -2.1030 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -1.8927 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 1.4044 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 3.4180 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 1.0240 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4595 2.5398 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1228 0.8525 -0.1652 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 14 13 1 1 14 15 2 0 14 16 1 0 14 17 1 0 18 17 1 6 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 1 11 55 1 1 12 56 1 0 12 57 1 0 16 58 1 0 20 59 1 0 22 60 1 0 22 61 1 0 23 62 1 1 25 63 1 1 27 64 1 0 31 65 1 0 31 66 1 0 33 67 1 0 36 68 1 6 40 69 1 0 41 70 1 0 42 71 1 6 43 72 1 0 44 73 1 6 45 74 1 0 46 75 1 6 47 76 1 0 48 77 1 0 M CHG 1 8 1 M END