HMDB0071297 RDKit 3D TG(10:0/i-21:0/i-24:0) 176175 0 0 0 0 0 0 0 0999 V2000 -2.2650 -9.4506 4.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -8.1012 3.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -7.1900 3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -7.0434 4.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -6.4509 5.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 -6.3058 6.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -5.7242 8.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -4.3728 7.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -3.3113 7.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -2.0042 7.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -1.9935 7.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -0.8210 6.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.3336 6.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 1.5884 6.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9491 2.7314 6.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 2.6147 5.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.7414 4.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 3.0171 3.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 2.5843 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 1.1179 2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 0.4649 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 -0.9498 2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -1.0040 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -2.4256 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -2.3415 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -3.7033 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -3.5810 -3.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -2.8233 -3.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -2.8254 -4.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 -2.1222 -5.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -2.2375 -6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 -1.6688 -7.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -0.2306 -7.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 0.6384 -7.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 2.0753 -7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 2.8902 -6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 3.0054 -5.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 3.9188 -4.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 4.0899 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 5.0080 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 4.7143 -3.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 1.4615 5.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 1.3691 5.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5569 1.4145 6.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 1.2179 4.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 1.5177 3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 1.3408 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2440 1.6308 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 3.0457 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 3.4306 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 2.5619 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0638 2.9479 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8491 2.1454 -2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 2.2318 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 1.3574 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 1.4470 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 0.5452 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 0.6592 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -0.2249 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -0.0029 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 1.3701 -1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0972 1.3937 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 1.0824 -3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7152 2.7579 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 -9.5759 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 -9.5313 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -10.2977 3.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 -8.2213 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -7.6737 4.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -7.5663 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 -6.1826 3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 -8.0314 4.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -6.4110 4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 -5.4851 5.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -7.0840 6.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -7.3366 7.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0126 -5.7006 6.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -5.6195 8.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8222 -6.4492 8.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -4.0262 8.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -4.4317 7.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 -3.5374 6.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6927 -3.1921 8.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 0.1892 6.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 0.4542 7.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 1.6506 7.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 3.6853 6.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 2.8245 7.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 2.9410 3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 3.1755 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 1.1297 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 0.5670 3.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.4672 3.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 1.0270 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.4512 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -1.5460 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 -0.5419 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -0.4637 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -2.8897 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -3.0165 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -1.8168 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -1.7157 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -4.2156 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -4.3487 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -4.6380 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -3.1587 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -3.3723 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -1.8197 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -2.2633 -5.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -3.8575 -5.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.0955 -4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.6794 -4.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -3.3540 -6.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.9025 -7.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1822 -2.1886 -6.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -2.0058 -8.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 -0.0655 -7.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 0.0219 -6.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.5235 -7.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.2628 -8.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5523 2.2103 -8.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 2.5423 -8.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 2.6696 -6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 3.9605 -7.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 3.3585 -6.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 2.0224 -5.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 3.5761 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 4.9509 -5.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 3.1159 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 6.0108 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 4.5860 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 5.1130 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 4.5629 -4.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 5.8389 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 4.4255 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7465 1.9227 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3275 0.1747 4.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 2.6370 3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2603 0.9014 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8654 2.0513 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 0.3207 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 0.9244 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9449 1.5110 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0194 3.1636 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5592 3.7659 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 4.5070 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 3.3037 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 2.7884 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 1.5160 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7543 2.8425 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 4.0294 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.4571 -3.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 1.0844 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 1.7686 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 3.2358 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 0.3330 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 1.6060 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 2.4665 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 1.1453 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 0.8690 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -0.4884 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 0.3186 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 1.7192 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -1.3057 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 -0.2077 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5565 -0.7159 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -0.2705 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 1.4981 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 2.1493 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 0.6184 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6389 1.6629 -4.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 1.2883 -3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 0.0085 -4.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8191 2.7236 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 3.4532 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 3.1476 -3.9114 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 2 0 10 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 1 0 24 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 39 41 1 0 14 42 1 0 42 43 1 0 43 44 2 0 43 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 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 13 84 1 0 13 85 1 0 14 86 1 1 15 87 1 0 15 88 1 0 19 89 1 0 19 90 1 0 20 91 1 0 20 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 40130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 41135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END