HMDB0071709 RDKit 3D TG(10:0/22:0/18:0) 161160 0 0 0 0 0 0 0 0999 V2000 -1.6697 6.5188 3.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 7.5385 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 8.0650 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 6.8453 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 7.1666 2.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 5.9727 2.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 4.9668 3.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 3.7225 3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 4.0216 3.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.8289 3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 1.9679 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2844 1.2472 2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 0.3470 2.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.3245 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -1.1946 2.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.9223 1.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -0.9562 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -1.7043 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -0.9063 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 0.1698 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 0.8805 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 1.5354 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 2.7722 -1.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 0.8042 -2.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 1.2271 -4.0791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1023 0.8530 -4.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 1.5114 -3.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 2.8660 -3.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 3.6250 -3.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 3.4906 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 3.9336 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 2.7315 -3.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 1.6618 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 0.5270 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -0.6024 -1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 -1.7337 -2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -2.4659 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -1.6740 -4.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 1.0100 -5.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -0.2656 -5.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -1.3545 -5.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.3223 -5.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -2.7033 -5.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -3.1279 -4.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 -3.2269 -3.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -4.3084 -4.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -5.6912 -4.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -6.2312 -2.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -5.6146 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -5.4533 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -4.7264 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 -5.4663 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -4.6590 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 -5.3802 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -4.6280 4.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -5.4321 5.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -4.7521 7.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -5.5940 8.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 -6.9452 8.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 6.4856 3.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 5.4858 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 6.8034 4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 8.3370 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 6.9740 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 8.5499 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 8.7538 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 6.3599 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 6.1163 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 7.6881 3.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 7.8620 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 5.5779 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 6.3432 2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 5.4335 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 4.5669 3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 3.1126 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 3.1196 4.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 4.5532 4.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 4.8187 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 2.1633 4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 3.1814 4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 1.2665 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 2.6240 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 0.4879 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.8498 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 -0.4695 3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 0.8815 3.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -0.9649 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 0.4298 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -1.9799 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -0.5864 3.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9138 -2.6655 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -2.5250 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -0.2796 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.4326 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -2.4277 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0496 -2.4062 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -0.4868 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -1.6019 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 -0.3651 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 0.9260 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 0.1927 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 1.6884 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3037 2.3841 -3.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -0.2414 -3.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 1.0555 -5.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 2.8271 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 4.4160 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 4.4340 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 4.6174 -3.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 2.3397 -3.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9075 3.0716 -3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 1.2547 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 2.0042 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.1912 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 0.9672 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 -0.2232 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -0.9717 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 -2.5114 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9866 -1.4058 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -3.3622 -3.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -2.9504 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -2.2883 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 -0.7397 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -1.5274 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 1.7647 -5.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.4018 -6.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -3.3682 -6.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -2.5445 -6.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -4.0565 -4.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -2.3357 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 -3.3320 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -2.2254 -3.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -4.1341 -5.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2744 -4.2388 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -5.7233 -4.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -6.3839 -4.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -7.3530 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 -6.2900 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -6.4141 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 -4.7430 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -6.4538 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -4.9521 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -3.7046 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 -4.6435 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -5.5834 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 -6.4752 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -4.5264 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -3.6694 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -6.3838 3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -5.5365 3.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4212 -4.5723 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 -3.5939 4.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -6.4165 5.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -5.5606 5.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4937 -4.5921 7.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -3.7639 7.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -5.7730 8.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -5.1025 9.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -7.5016 9.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8118 -6.8418 8.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 -7.5852 7.3636 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 1 0 22 23 2 0 22 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 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 25 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 25103 1 1 26104 1 0 26105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END