HMDB0068035 RDKit 3D TG(22:0/8:0/i-19:0) 158157 0 0 0 0 0 0 0 0999 V2000 4.5832 -3.2700 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -2.7239 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -1.6813 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -0.5603 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 0.4936 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 1.1087 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.1714 -3.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 3.2934 -3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 4.3555 -4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 3.6245 -5.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 4.4904 -7.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 3.4808 -8.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 2.5292 -8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 1.5125 -9.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 0.6906 -9.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.0007 -8.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.8500 -8.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -1.5181 -7.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.5542 -6.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.2901 -5.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 -0.3044 -4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 -1.0169 -3.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -2.2213 -3.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 -0.4628 -2.8429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -1.1744 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -1.6310 -0.6615 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6722 -0.5058 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 0.4905 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 1.5527 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 1.5066 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 2.6680 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 2.3047 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6865 3.5329 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 4.4238 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 3.6490 2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.1948 2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 2.4596 3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 1.1553 4.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 0.9355 4.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -0.5109 5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -0.9603 6.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.1810 7.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -0.1455 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 0.7016 9.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 0.1393 10.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 1.0346 11.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 0.5905 12.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.1070 12.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 -2.4746 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 -3.7748 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -4.2029 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -4.6047 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8974 -3.8132 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -2.7057 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0141 -1.9375 2.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 -0.8428 3.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3490 -1.3534 4.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1442 -0.1981 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -2.8335 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -2.9870 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -4.3743 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -3.5746 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -2.3255 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 -1.3384 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -2.1784 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.9603 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 -0.0923 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.0458 -3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 1.2983 -2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 0.2555 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 1.4711 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 1.5843 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 2.5623 -3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8926 2.8771 -3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 3.7756 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 5.1905 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 4.7073 -4.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 3.1859 -5.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 2.8054 -5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7109 5.1125 -7.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 5.1727 -7.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 3.0535 -8.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 4.1359 -9.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 3.0534 -8.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 1.8914 -7.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7104 0.8461 -9.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1185 2.0754 -10.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -0.1525 -10.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 1.2004 -10.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -0.6517 -7.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 0.7144 -7.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -1.6602 -9.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.2711 -9.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -2.2063 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -2.1420 -7.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.0724 -6.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 0.0616 -7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.8969 -4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -2.0248 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 0.4307 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 0.2326 -5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -2.1223 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -0.5897 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -2.2003 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -0.9268 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 0.0258 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 3.1794 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 3.4256 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 1.7414 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 1.6156 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 3.3544 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 4.1374 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 4.8104 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 5.2531 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 4.4207 3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 2.8584 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 4.0564 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 2.5340 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 2.3186 3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 3.1857 4.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 0.8038 4.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 0.4005 3.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.5881 5.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 0.9977 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -0.6165 5.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.1416 4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.9875 5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -2.0080 6.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 0.8357 7.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 -0.7213 8.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -1.1457 8.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 0.2557 7.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 0.5864 10.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 1.7586 9.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -0.8604 10.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 0.1347 9.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 2.0698 11.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3127 1.4889 12.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -0.0447 11.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 0.0177 13.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 0.0919 12.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 1.5683 13.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 1.7329 11.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -5.4418 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 -5.1179 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6959 -4.5320 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2793 -3.4174 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 -3.1791 3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 -1.9855 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4102 -1.4956 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7598 -2.6450 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7898 -0.3548 3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0749 -0.1042 2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4184 -1.9170 4.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1583 -2.0208 5.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6534 0.7010 5.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5252 -0.4875 6.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0647 0.0360 5.8192 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 1 0 29 30 2 0 29 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 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 46 48 1 0 26 49 1 0 49 50 1 0 50 51 2 0 50 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 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 6 27105 1 0 27106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 47138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 48143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END