HMDB0010168 RDKit 3D SM(d18:0/16:0) 129128 0 0 0 0 0 0 0 0999 V2000 -2.8466 6.4433 -2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 5.2409 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 4.3343 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 3.8160 -2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.9189 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 3.6966 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 2.7005 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 3.1399 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 4.2237 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 4.3139 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 4.4720 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 3.5904 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 2.1817 -1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 1.4775 -3.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 0.0992 -3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -0.9105 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -0.6223 -1.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 -2.2100 -2.6011 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -3.2852 -1.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4266 -2.9641 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -3.8333 0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -3.6059 2.0048 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4108 -4.5620 3.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 -4.0257 1.8925 O 0 0 0 0 0 1 0 0 0 0 0 0 2.0079 -2.0439 2.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -2.1539 4.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -0.8668 4.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 0.1759 4.4402 N 0 0 0 0 0 4 0 0 0 0 0 0 0.1210 0.1135 5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 1.4723 4.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.0604 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 -4.5597 -2.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2740 -4.4856 -3.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -5.8667 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -6.2698 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -6.2584 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -6.8029 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 -6.0436 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 -6.6475 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -5.9557 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -4.4921 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -4.3254 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -2.8835 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -2.1676 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -0.7047 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 0.0210 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 -0.0154 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 0.6027 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 7.0216 -3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 6.1754 -3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 7.0655 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 5.6209 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 4.6834 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 3.4637 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 4.8462 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 4.6192 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 3.2074 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 2.6671 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 2.0025 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 4.5599 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 3.9103 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 2.0988 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 1.9064 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 3.2183 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.1986 1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 5.2589 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 4.2147 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 3.4609 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 5.2026 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 5.5196 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 4.6938 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 3.6146 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 4.0452 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.6240 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 2.2643 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3952 2.1020 -3.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 1.5024 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 0.0468 -4.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.2714 -4.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 -2.4587 -3.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3929 -3.1446 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3657 -2.8750 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 -1.9431 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -2.7022 4.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -2.8299 4.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 -0.4720 4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 -1.0133 5.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 0.2433 5.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 0.9006 6.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.8482 5.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 1.6135 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 2.3061 4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 1.5256 4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 0.8427 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -0.9070 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 0.1642 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -4.6091 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -5.1687 -4.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -5.9755 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -6.6922 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -7.3733 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.8013 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -6.7812 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -5.1672 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -6.6741 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -7.9092 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -4.9760 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -6.2460 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -6.6315 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -7.6921 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -6.4602 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -5.9635 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 -4.1314 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -3.9051 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 -4.9056 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -4.7681 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 -2.8572 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -2.4314 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -2.2179 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 -2.6722 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 -0.2247 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1913 -0.6637 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3949 1.0740 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 -0.4257 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 0.5613 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -1.0580 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 1.1109 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 1.3572 2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -0.1527 3.0578 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 2 0 16 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 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 19 32 1 0 32 33 1 0 32 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 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 18 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 29 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 31 96 1 0 32 97 1 6 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 48129 1 0 M CHG 2 24 -1 28 1 M END