HMDB0035460 RDKit 3D YGM 1B 131138 0 0 0 0 0 0 0 0999 V2000 6.1226 0.9239 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7148 -0.0988 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0189 -1.4355 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -2.5197 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 -3.8767 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 -4.8992 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5244 -6.2380 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2967 -6.5271 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -7.8805 -1.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 -5.5342 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 -5.8867 -2.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -4.2083 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -0.0206 1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 1.0954 2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 2.2422 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 2.0642 1.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 2.2227 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.8181 2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 0.6636 2.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 0.0777 2.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.6369 1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 1.1803 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 1.9403 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 2.5770 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 3.3172 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 3.4023 -2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 4.0771 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 4.6009 -3.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2277 3.5868 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 4.0515 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 5.0099 -2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 2.8308 -3.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 3.6812 -4.6596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 2.1919 -4.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 1.7028 -5.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 3.1290 -4.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 3.8552 -5.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 3.9134 -3.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 3.8166 -3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 4.4540 -4.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 3.0799 -2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 2.4494 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 1.7535 -0.8354 O 0 0 0 0 0 3 0 0 0 0 0 0 -3.9651 1.1047 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 0.3772 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 0.8712 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1412 0.2375 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8862 -0.9357 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9058 -1.5487 3.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 -1.4277 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 -2.5957 3.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 -0.7686 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.0327 3.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.9859 4.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -2.3473 4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -3.0201 2.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 -3.5477 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0811 -3.5039 2.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 -4.1570 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -4.6119 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -5.2278 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -5.6112 -2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -6.1681 -3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -6.3498 -3.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -6.9012 -5.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -5.9653 -2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -6.1544 -3.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -5.4189 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -0.6403 4.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.3865 4.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.8616 4.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 1.5020 4.5682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 3.6646 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 3.8125 3.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 4.3361 2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 5.3372 1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 3.3592 2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 4.0264 2.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -1.5598 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -2.3305 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -4.6597 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -7.0382 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 -8.1153 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 -5.1969 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -3.4306 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 1.5261 2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.8076 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 2.6023 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 1.5754 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -0.0345 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.0346 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 2.0324 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 4.8914 -4.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 2.8785 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8465 4.4204 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 3.1249 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 5.8763 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 1.9706 -3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 3.8435 -5.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 1.2954 -3.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 0.7741 -5.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 2.5146 -4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 4.8128 -5.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 4.4999 -4.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 5.4139 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 2.9789 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 1.7978 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1415 0.6276 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7764 -2.3876 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -3.1474 3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -1.2173 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -0.6219 5.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -2.9942 4.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -2.3890 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -4.2508 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -4.5034 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -5.4552 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 -6.4558 -4.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -7.0107 -5.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 -5.8522 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 -5.1349 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 -0.5915 5.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -1.0659 4.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 1.1668 4.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 1.9532 5.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 4.2098 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 3.7867 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 4.8400 3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 5.2690 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 2.9130 3.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 4.1015 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 2 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 1 0 22 23 2 0 23 24 1 0 24 25 2 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 29 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 25 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 20 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 64 66 1 0 66 67 1 0 66 68 2 0 54 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 17 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 12 5 1 0 77 15 1 0 71 19 1 0 44 22 1 0 52 45 1 0 68 61 1 0 42 24 1 0 36 27 1 0 3 79 1 0 4 80 1 0 6 81 1 0 7 82 1 0 9 83 1 0 11 84 1 0 12 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 17 89 1 0 19 90 1 0 20 91 1 0 23 92 1 0 27 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 32 98 1 0 33 99 1 0 34100 1 0 35101 1 0 36102 1 0 37103 1 0 38104 1 0 40105 1 0 41106 1 0 46107 1 0 47108 1 0 49109 1 0 51110 1 0 52111 1 0 54112 1 0 55113 1 0 55114 1 0 59115 1 0 60116 1 0 62117 1 0 63118 1 0 65119 1 0 67120 1 0 68121 1 0 69122 1 0 70123 1 0 71124 1 0 72125 1 0 73126 1 0 74127 1 0 75128 1 0 76129 1 0 77130 1 0 78131 1 0 M CHG 1 43 1 M END