HMDB0061520 RDKit 3D PE(MonoMe(11,3)/DiMe(9,5)) 132133 0 0 0 0 0 0 0 0999 V2000 -14.9301 -0.7159 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7470 0.4760 2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2138 1.6824 1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8662 1.6414 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6028 0.6575 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1868 0.8030 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1762 0.0199 -0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0736 0.4408 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7583 -0.2337 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9416 0.3365 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6892 1.8112 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 2.3395 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 1.8696 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 2.1409 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 1.6986 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 0.2686 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 -0.4793 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 -1.0750 0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -0.5425 -1.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.2425 -0.7239 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3027 -0.4059 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -1.1874 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.8294 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.7281 1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -2.6469 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 -1.9296 2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -0.6873 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9461 0.0564 2.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -0.6991 3.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 -1.1727 2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 -0.0660 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4539 0.9394 2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6242 0.4000 3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6078 -0.2550 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1116 0.7121 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7540 0.8088 -0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3833 1.7672 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2583 2.1943 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2401 1.4178 -2.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0091 -0.0595 -2.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2252 2.3469 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0529 1.6766 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7604 1.9633 2.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -2.3702 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -1.8093 -2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -3.0243 -4.0956 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9817 -2.4571 -5.5165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 -3.6991 -3.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -4.1817 -3.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -3.7289 -4.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 -4.7526 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -6.0237 -5.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 1.5743 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6061 2.4547 -2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7538 1.8037 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5407 2.9203 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2319 -1.5588 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9535 -1.1929 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9927 -0.4658 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7687 0.7404 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1727 0.1998 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2058 2.5609 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0051 2.0076 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1149 1.5377 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6479 2.6606 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6601 -0.3812 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3006 0.7031 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 -0.0619 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -1.3444 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 -0.2519 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5848 0.2290 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3289 1.9408 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 2.2794 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4338 2.2198 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 3.4706 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 2.3802 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 0.7777 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 1.7911 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 3.2790 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 2.0868 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 2.2644 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 0.2153 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -0.3239 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -1.7159 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 0.4574 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.0307 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -2.8471 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 -3.6142 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -2.6244 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -1.7348 3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -0.8520 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 0.0007 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.4565 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 0.9666 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 0.0063 4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 -1.5493 4.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8345 -1.8838 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4743 -1.7966 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 0.4858 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3174 -0.5240 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 1.6845 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8079 1.5600 3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 1.2929 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3742 -0.2433 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0946 -1.1165 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4607 -0.7068 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 2.0728 -2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5385 3.2606 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2569 1.6502 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1266 1.7558 -4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9227 -0.5641 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7351 -0.4805 -3.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1639 -0.3401 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8876 3.1758 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4471 2.9165 3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6891 1.1075 3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8629 2.0809 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 -3.0335 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -2.9986 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -3.2379 -4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -2.7892 -4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -3.6261 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -4.9016 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -4.4875 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -6.2056 -4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 -6.8115 -5.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2074 2.7590 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3647 3.3713 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7097 1.9346 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6230 2.6531 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4232 3.7998 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2211 3.2235 -2.7498 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 37 41 2 0 41 42 1 0 42 43 1 0 20 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 8 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 55 6 2 0 42 35 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 20 84 1 1 21 85 1 0 21 86 1 0 25 87 1 0 25 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 40113 1 0 41114 1 0 43115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 48120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 54127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 M END