HMDB0048360 RDKit 3D TG(14:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/22:5(4Z,7Z,10Z,13Z,16Z)) 163162 0 0 0 0 0 0 0 0999 V2000 2.3761 6.5008 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 5.4325 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 5.8856 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 5.3214 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 4.0370 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 4.4507 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 3.9584 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 2.8960 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 1.8712 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 0.6366 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -0.2355 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -0.9496 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -1.1099 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -0.5804 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -1.8747 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -2.3427 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.7397 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -1.6400 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -1.1702 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.1783 -3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -0.8498 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 -1.7311 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -1.6240 -2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -2.6891 -1.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 -3.5229 -1.0051 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4843 -3.0173 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -1.7070 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -0.8536 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -1.2300 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8020 0.4911 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0119 1.6091 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 2.8518 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 3.6071 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 3.2396 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 4.3734 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 4.8627 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 4.3034 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 3.8051 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 4.1523 -2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 5.1119 -3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 4.3417 -4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 4.1369 -5.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 4.6105 -5.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 5.4605 -6.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 5.2153 -7.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 4.0684 -7.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 3.1426 -8.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 1.9681 -8.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.0608 -7.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -0.1059 -7.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 -4.9432 -1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -5.1830 -0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -6.4863 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -7.3845 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -6.8123 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -6.7706 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -5.3849 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -5.2719 3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -5.5668 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -5.4467 4.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -5.7556 5.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -5.7914 6.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -5.5974 7.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -5.2788 7.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -6.3280 8.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 -5.8512 9.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -6.8517 10.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 6.5257 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 6.2826 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 7.4914 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 5.4735 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 4.4420 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 6.8185 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 5.7328 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3437 3.3152 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 3.6372 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 5.2514 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2621 4.4033 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1168 2.5282 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6724 3.3881 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3199 2.3577 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9751 0.0844 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9492 0.2470 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 -1.0638 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0109 -1.3945 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -1.6629 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -0.0926 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 0.1163 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -2.4753 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -3.3380 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 -0.7819 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -2.4070 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -2.6630 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -0.9674 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -0.2188 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -1.9578 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -0.4256 -3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -2.1532 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8436 0.2383 -3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9204 -0.9010 -4.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 -3.3172 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1728 -3.6976 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -3.0076 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 0.6657 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8674 0.6528 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 1.3693 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 1.6083 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 3.1904 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 4.5272 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 2.4386 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 2.7723 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 4.7884 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 5.7068 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 5.1674 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 3.4698 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 3.0673 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 3.7098 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 5.5101 -3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 5.9008 -3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 3.9545 -4.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 3.5605 -6.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 5.0109 -4.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 3.6388 -5.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 6.3649 -6.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 5.9095 -8.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 3.4712 -6.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 4.5150 -7.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 2.8115 -8.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 3.7326 -9.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 2.3022 -8.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 1.4123 -9.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 1.6338 -6.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 0.6102 -7.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -0.9530 -7.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -0.3915 -8.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 0.1797 -7.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 -5.2061 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 -5.6243 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -6.1391 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -7.8455 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -7.4738 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -7.0564 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -5.1607 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 -4.6763 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -5.9622 3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -4.2269 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -4.9248 2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -6.6375 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -4.3639 5.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -6.1419 5.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -6.6680 4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -4.9457 4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 -6.0288 6.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 -5.6852 8.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 -4.4011 8.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -4.8511 7.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -6.3490 9.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -7.3204 8.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -5.8076 8.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -4.8552 9.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -6.5423 10.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 -7.8188 9.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -6.9425 11.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 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 2 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 25 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 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 2 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 6 26102 1 0 26103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 55139 1 0 55140 1 0 56141 1 0 56142 1 0 57143 1 0 57144 1 0 58145 1 0 58146 1 0 59147 1 0 59148 1 0 60149 1 0 60150 1 0 61151 1 0 61152 1 0 62153 1 0 63154 1 0 64155 1 0 64156 1 0 65157 1 0 65158 1 0 66159 1 0 66160 1 0 67161 1 0 67162 1 0 67163 1 0 M END