HMDB0061493 RDKit 3D PE(DiMe(13,5)/DiMe(9,5)) 147148 0 0 0 0 0 0 0 0999 V2000 -16.0646 4.8944 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7119 4.3785 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3471 3.6803 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4395 2.5395 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1912 1.7339 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7352 1.0971 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7151 1.4217 -0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6183 0.6377 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6331 0.6361 -2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5237 1.6285 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 1.4221 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6183 2.4453 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 2.4358 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 1.1609 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 0.7548 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4153 -0.5648 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 -0.5004 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 -1.7479 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -2.5000 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -3.0374 -1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 -3.9143 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -4.4221 -3.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -4.2026 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 -5.0731 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 -5.3365 -1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5853 -5.7459 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -6.0724 1.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -6.4987 2.6341 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4966 -7.8657 2.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -6.6307 3.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -5.3532 3.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -4.5291 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -3.5511 4.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -2.7826 3.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -4.2184 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -4.3371 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 -5.4905 -1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -3.2852 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -1.9247 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.8476 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -1.0586 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4575 -0.1785 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -0.0612 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9210 0.5064 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 0.4858 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3243 1.2007 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7308 2.4671 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5924 2.8210 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2593 4.1628 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6893 3.9824 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4348 5.2687 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8256 6.3944 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7083 7.6264 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7953 1.7509 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6890 1.6698 2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9895 0.7173 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9393 -0.6452 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6539 -0.3094 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9105 -1.3893 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3512 -0.0048 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5341 -0.6973 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9343 4.3407 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1997 4.9219 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4323 5.9438 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4730 3.6180 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7349 5.1759 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1651 3.3145 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5784 4.4302 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6605 2.9635 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3153 1.9223 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3941 2.4472 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2925 0.9914 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1648 -0.3712 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1652 0.8029 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8803 1.5868 -3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9901 2.6482 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3870 1.5828 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3469 0.3826 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0892 2.4367 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1385 3.4509 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 3.2606 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2457 2.6942 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2586 1.3908 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 0.3788 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 0.5678 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4707 1.5614 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -0.7331 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 -1.3901 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -0.1268 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 0.3293 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -2.4726 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1938 -1.5927 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -3.4078 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -1.9754 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.1911 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -3.6497 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -4.6501 -2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -6.0302 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -6.1546 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -4.9705 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 -6.6740 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 -5.7814 3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -5.0589 5.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -3.9259 3.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -2.8324 5.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -4.1006 5.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -1.9041 3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -3.3213 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 -3.3855 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -3.5294 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -1.7206 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.8260 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4323 -0.9175 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 0.1089 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -1.0827 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 -2.1155 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -0.4632 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0649 0.8969 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -1.0950 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4102 0.5433 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 0.0990 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6582 1.6130 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3620 0.8820 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6256 -0.5995 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2318 4.4641 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7499 4.8692 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6186 3.6721 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1923 3.2366 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4597 5.1095 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5045 5.5918 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8603 6.1616 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7986 6.6074 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6876 7.8521 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7402 7.4017 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3049 8.4869 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1913 1.0354 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6230 1.1634 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9530 2.6546 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6047 -1.3736 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2866 -0.7104 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9778 -0.9166 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4690 -2.3335 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3594 -1.1625 -3.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9927 -1.5295 -2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4751 -0.2434 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5545 -0.6702 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5406 -1.7472 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 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 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 25 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 48 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 8 58 2 0 58 59 1 0 58 60 1 0 60 61 1 0 60 6 2 0 56 46 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 6 26100 1 0 26101 1 0 30102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 55136 1 0 55137 1 0 55138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 M END