HMDB0258946 RDKit 3D Tfllr-NH2 99 99 0 0 0 0 0 0 0 0999 V2000 4.5067 -3.9624 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -4.0687 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -5.5493 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -3.3733 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -1.8883 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -1.5356 0.4689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -1.3225 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 -1.4624 -1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.9611 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 -1.9462 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.5681 2.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -3.4434 3.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -3.6678 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -0.5807 0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.6156 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 1.3787 1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 1.0616 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 -0.1945 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3083 -0.1539 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -0.1194 -2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8138 -0.1378 -2.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9056 -0.1900 -2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6533 -0.2242 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 -0.2076 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 2.2152 0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 3.3934 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 4.4108 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 3.5767 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 2.9405 -0.7023 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1542 5.0459 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5363 5.3403 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8342 5.7660 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 -1.2711 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -0.9607 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6108 -0.9675 -1.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8748 -0.3758 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 1.1072 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0665 1.8131 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 3.3123 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0302 4.0051 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1902 3.5976 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 2.2805 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1285 4.6583 0.5889 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -0.9857 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9152 -0.6215 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 -1.8396 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -3.4073 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -3.6318 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -5.0003 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -3.6443 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -5.9992 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -5.9624 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -5.5858 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -3.5974 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -3.8611 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -1.4726 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 -1.4625 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -0.0353 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -1.4421 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -2.8022 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -1.9479 3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -3.8762 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -4.2691 4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 -2.8127 4.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -4.6333 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -3.5123 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.6391 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5961 -1.1914 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 1.3133 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 -0.9018 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.7933 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 -0.0745 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 -0.0991 -3.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9431 -0.2038 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5162 -0.2696 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2029 -0.2427 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 2.7464 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3107 3.1109 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3658 3.0084 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8653 3.4123 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 5.3948 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2654 4.5646 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5371 5.5413 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8887 6.3024 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8018 5.1507 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 -1.1814 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -0.5869 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 1.4070 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4603 1.5745 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 1.5342 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 1.4923 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5328 3.5469 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 3.5692 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1474 1.9596 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6442 1.5637 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1927 4.8683 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 5.1255 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6522 -0.5495 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -0.4375 1.5844 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 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 17 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 5 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 36 44 1 0 44 45 1 0 44 46 2 0 24 19 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 6 57 1 0 9 58 1 0 10 59 1 0 10 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 20 72 1 0 21 73 1 0 22 74 1 0 23 75 1 0 24 76 1 0 25 77 1 0 28 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 35 86 1 0 36 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 42 94 1 0 42 95 1 0 43 96 1 0 43 97 1 0 45 98 1 0 45 99 1 0 M END