HMDB0093465 RDKit 3D DG(15:0/a-13:0/0:0) 96 95 0 0 0 0 0 0 0 0999 V2000 14.3992 1.4263 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1047 2.0620 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2094 1.1807 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7960 -0.0822 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -0.8997 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4565 -2.1786 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7064 -1.8891 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 -1.0559 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -0.7999 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 0.0312 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.6935 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 0.0987 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -0.6631 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 0.0103 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 0.2304 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -0.1074 -1.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 0.8563 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.0791 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.7541 -1.5618 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9448 3.1500 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 3.2472 0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 1.0086 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0743 0.5099 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.7193 -2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -0.2758 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 -0.7093 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 -1.5173 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6295 -0.7656 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6044 -1.6142 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1647 -0.8923 2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9789 0.3128 2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2806 0.2860 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3882 -0.1090 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6137 0.7774 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8884 -0.0659 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4542 1.3012 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2098 2.1747 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3739 1.1215 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5815 0.5368 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3583 2.9451 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 2.5023 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7691 0.8969 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3438 1.7831 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6724 -0.6603 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2402 0.1965 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -0.3113 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4786 -1.2054 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8418 -2.7868 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 -2.7369 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3617 -1.4224 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -2.8731 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -1.6359 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 -0.0983 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4361 -1.7889 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 -0.3272 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7402 1.0576 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 0.0735 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 -0.8451 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -1.6952 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 0.4280 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 1.0571 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -0.7661 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -1.6948 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 0.9525 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.6566 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 0.0717 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 1.6476 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 1.8361 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 3.5393 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 3.8447 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 4.2100 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.3257 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -1.1572 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 0.2247 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 -1.2768 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8919 -2.0165 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4844 -2.3674 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -0.5502 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0390 0.1899 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2551 -2.2068 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9013 -2.4070 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6460 -1.6600 3.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2608 -0.5831 3.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3108 1.1321 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1712 0.7040 3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7261 1.3448 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0628 -0.2731 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1143 -1.1547 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1504 1.6479 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3227 1.1828 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8789 0.1721 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3813 -0.7801 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0219 -0.4307 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7198 2.1104 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1650 1.5175 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0823 1.4036 1.2739 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 23 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 33 35 1 0 35 36 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 5 46 1 0 5 47 1 0 6 48 1 0 6 49 1 0 7 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 10 57 1 0 11 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 18 66 1 0 18 67 1 0 19 68 1 6 20 69 1 0 20 70 1 0 21 71 1 0 25 72 1 0 25 73 1 0 26 74 1 0 26 75 1 0 27 76 1 0 27 77 1 0 28 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 M END