HMDB0056050 RDKit 3D DG(18:0/0:0/20:2n6) 122121 0 0 0 0 0 0 0 0999 V2000 -17.0202 -0.1822 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5401 0.1561 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0298 0.7678 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5940 1.1720 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6416 0.0174 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7019 -1.0253 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6837 -1.3902 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3055 -0.8263 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3099 -1.8512 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5328 -1.8559 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -0.8004 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 -0.0245 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1023 -0.5668 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 -1.6735 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -2.0129 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -0.8797 -1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -0.2079 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 0.3298 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 1.1466 1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 2.3743 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 2.6658 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 3.2058 1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 4.3918 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 4.3363 -0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4959 3.7395 -1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 4.1750 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 2.9578 0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 1.9223 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 1.9822 2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 0.6613 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 0.9981 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2641 -0.0349 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -0.4368 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 0.6519 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 1.5210 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 1.1617 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 0.3703 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7896 -1.0292 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -1.9844 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3729 -2.1302 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3371 -2.6269 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7160 -2.8561 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3213 -1.6135 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4344 -0.5508 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2942 -1.0309 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3929 0.1039 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1022 -0.4923 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3909 -0.9370 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6170 0.7694 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9914 -0.7895 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4879 0.8578 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6806 1.6497 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1521 0.0646 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4466 1.9793 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3174 1.6013 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0240 -0.4497 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6472 0.3917 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6753 -1.5418 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8718 -2.2058 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0982 -0.5527 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3033 0.0864 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2234 -2.6861 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8516 -2.6932 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4183 -0.0726 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8129 -1.3508 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0678 0.4955 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5675 0.9223 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 -0.9247 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 0.3208 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 -1.7233 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0713 -2.6147 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3761 -2.2628 -2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -2.9461 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -0.1356 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -1.2882 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -0.9305 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 0.5821 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 -0.4362 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2398 1.0665 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 0.4787 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 1.4411 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 4.9307 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 5.0697 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 5.4854 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 2.9707 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 4.7251 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 4.8699 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 0.3423 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -0.1282 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 1.8953 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 1.3443 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9904 -0.9138 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.3997 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -1.3351 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.7787 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 0.1544 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 1.3113 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0631 2.4000 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 2.1887 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9442 0.8345 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0940 2.1890 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8569 0.9336 1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2615 0.5246 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8788 -1.2580 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6003 -1.3624 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 -3.0085 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 -1.8475 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3166 -2.8918 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7902 -1.1721 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9640 -3.6146 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4113 -1.9651 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6840 -3.6752 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3278 -3.2650 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3314 -1.8675 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7354 -1.2121 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8487 0.3934 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -0.3027 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3019 -1.2745 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8388 -1.8826 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3729 0.2121 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1219 -0.1800 3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7005 1.0218 1.6769 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 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 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 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 6 25 85 1 0 26 86 1 0 26 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END