HMDB0299466 RDKit 3D DG(i-17:0/0:0/18:1(9Z)-O(12,13)) 114114 0 0 0 0 0 0 0 0999 V2000 -15.3141 1.9262 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4740 0.8807 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0188 1.1703 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1355 0.1687 -1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3684 -1.2223 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1459 -1.4610 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4077 -2.8320 0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0726 -2.3340 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5958 -2.1621 2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9124 -1.0169 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4004 0.0507 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3622 0.3952 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0294 0.6253 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 1.6805 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 1.6966 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 0.4438 2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 0.1954 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 1.2736 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.9263 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 0.6113 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 0.9563 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 0.6558 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -0.7352 -0.7837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1657 -1.7036 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -1.0144 -1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 -1.0728 -1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -2.0184 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -2.9648 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -1.9949 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -2.7396 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -2.0531 -2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 -0.7167 -2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -0.6006 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 -1.0320 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6016 -0.3890 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5749 -0.9520 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0159 -0.7242 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3457 0.7251 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 0.8932 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7631 0.3061 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1911 0.5133 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5225 1.9768 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9612 2.0979 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3830 2.7340 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0275 1.8929 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1159 2.8939 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3763 1.6579 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7116 1.0152 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7788 -0.1027 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7378 1.1262 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7664 2.1930 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0886 0.4884 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4655 0.2114 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7233 -1.9172 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4259 -1.5382 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6476 -0.7832 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4136 -2.8170 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0647 -3.1355 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5607 -2.2838 2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7777 -1.0118 3.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9659 0.7863 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8804 -0.3985 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9944 1.3128 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2603 0.8291 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5374 -0.3976 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6988 2.6689 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3229 1.7911 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 2.5098 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1859 1.9871 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -0.4574 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 0.6182 3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -0.0739 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -0.7289 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 2.2294 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 1.5217 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 1.3603 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 0.8683 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.8733 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -1.2674 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -2.0339 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 -0.3295 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -0.9578 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -2.5376 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -3.7203 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 -2.9467 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 -2.0216 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3513 -2.7475 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 -0.0105 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 -0.2831 -3.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 0.5366 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4386 -1.0688 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8835 -0.7006 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 -2.1364 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 0.7237 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 -0.5527 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3988 -0.5314 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4318 -2.0475 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 -1.1510 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -1.2642 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1558 1.2099 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6674 1.1554 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9362 1.9880 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9253 0.4589 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 -0.8146 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5697 0.6191 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 0.0548 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8566 -0.0080 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8888 2.4436 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5887 1.4988 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9789 1.7719 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2231 3.1977 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4243 2.5543 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4520 3.8057 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2058 2.5061 2.4873 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 2 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 23 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 42 44 1 0 8 6 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 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 13 64 1 0 13 65 1 0 14 66 1 0 14 67 1 0 15 68 1 0 15 69 1 0 16 70 1 0 16 71 1 0 17 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 22 76 1 0 22 77 1 0 23 78 1 6 24 79 1 0 25 80 1 0 25 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 43109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 M END