HMDB0093820 RDKit 3D DG(17:0/19:0/0:0) 120119 0 0 0 0 0 0 0 0999 V2000 15.4505 -0.8052 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6700 -0.5639 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6861 0.4865 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3150 -0.0419 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1999 0.8696 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2769 2.2131 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1858 2.0647 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9458 1.4455 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6826 2.1809 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5085 1.4648 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 0.0759 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0215 -0.0709 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 0.6446 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 0.1606 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -1.2882 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 -1.8853 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -1.5354 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -0.1894 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -0.2413 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.7752 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 -1.4433 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -1.6994 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4225 -2.2904 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -3.4665 -1.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 -2.7272 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -3.1064 0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 -2.3509 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -1.1337 1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 -2.9689 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -1.9679 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 -1.4238 2.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6908 -0.5804 3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0700 0.6003 2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6331 0.4399 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9733 1.8320 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5438 1.6417 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9125 2.9645 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5298 2.9583 -2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8881 2.5641 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4733 1.3012 -2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9036 1.2412 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3841 -0.1837 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8461 -0.3870 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2868 -1.8368 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2829 0.1762 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3598 -1.3318 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5821 -1.4343 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5509 -1.4620 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6846 -0.0883 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8411 0.6876 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9107 1.4175 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1258 -0.3324 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2132 -0.9815 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3365 1.0804 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2475 0.3383 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2913 2.6185 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5493 2.9339 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2649 3.0861 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0941 1.5243 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9843 1.2551 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8618 0.4250 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7719 3.1884 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 2.3264 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 1.3883 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 2.1090 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -0.3542 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 -0.5435 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 0.3356 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 -1.1323 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.7296 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 0.3898 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 0.4468 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 0.7384 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -1.5713 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -1.8108 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -1.8512 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -3.0401 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -1.7788 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -2.3302 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.0086 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 0.6609 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.7420 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -1.6000 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -2.4590 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -3.2361 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -3.6532 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -2.3134 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 -3.7795 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6926 -3.4347 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -1.0837 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5900 -2.3698 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -2.2403 3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 -0.7812 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5731 -1.2997 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4434 -0.2452 4.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8136 1.2222 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1843 1.3260 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1400 -0.1721 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6755 -0.0359 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6468 2.3954 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 2.4053 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1929 0.8060 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6034 1.3357 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0154 3.6666 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6156 3.5080 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2758 3.9622 -3.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8350 2.2650 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9934 2.5947 -4.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6002 3.4292 -2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7447 0.4349 -2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3375 0.9852 -3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8625 1.8966 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2201 1.6369 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2175 -0.4044 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5115 -0.8469 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6481 0.2999 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0093 -0.2172 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8335 -2.2875 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3932 -1.8457 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9481 -2.4384 -0.4584 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 22 82 1 6 23 83 1 0 23 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 M END