HMDB0101261 RDKit 3D TG(15:0/13:0/10:0) 125124 0 0 0 0 0 0 0 0999 V2000 -2.3578 2.0044 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 3.1326 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 4.1298 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 5.2996 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 5.1717 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 4.6782 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 3.3620 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 2.0971 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 1.8667 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 2.7119 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 2.3943 -2.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 3.3072 -3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 3.1857 -4.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 3.3445 -3.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 2.2805 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2979 2.4820 -1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 1.0567 -2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 0.1085 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -1.1374 -1.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0852 -2.0803 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -1.4531 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -2.1192 1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -3.2795 1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 -1.5461 3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 -1.3212 3.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 -2.5808 3.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7935 -2.3340 3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4405 -1.3800 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8740 -1.1523 3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6397 -0.2942 2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1895 1.1011 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8383 1.2912 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -1.7628 -2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -1.9198 -3.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 -1.4967 -2.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.5493 -4.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -2.6826 -5.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 -3.5231 -4.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -3.6651 -4.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -2.4213 -4.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -1.6075 -3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -2.2810 -2.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -2.7616 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7657 -3.4266 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0407 -2.5610 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 -1.3245 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0532 -0.5508 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 2.2763 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3448 1.6152 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 1.1571 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 2.7328 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 3.6586 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 3.5986 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 4.5351 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 6.0094 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 5.8823 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 6.2437 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 4.6742 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 5.0690 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 5.3951 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 3.2768 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 3.3779 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 1.7864 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 1.2798 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 1.9126 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.7793 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 2.3511 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 3.7849 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.3493 -2.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.5038 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 3.1435 -4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 4.3935 -3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 2.1794 -4.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 3.9184 -5.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 4.3038 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 3.5690 -4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 0.5806 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -0.0947 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.8763 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -2.4729 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -2.9333 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.5760 3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 -2.2034 4.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9597 -0.5595 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.8788 4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 -3.3219 4.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 -3.0573 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 -1.8654 4.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4168 -3.2526 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3187 -1.7906 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 -0.4254 3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3662 -2.1720 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9215 -0.7834 4.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6833 -0.8348 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7279 -0.2647 2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9451 1.5776 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2613 1.6944 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1393 1.7354 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 2.0900 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4200 0.4147 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -3.5614 -4.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 -1.9952 -5.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.7027 -5.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -3.1920 -6.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9679 -4.5559 -4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -3.1965 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -4.2921 -5.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -4.3119 -3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 -2.5989 -5.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 -1.7686 -5.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -0.7219 -3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 -1.1573 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 -3.1264 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.6184 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 -3.5118 -3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 -1.9262 -3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 -4.3386 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 -3.7630 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1860 -2.2455 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7113 -3.1503 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7958 -1.6235 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2151 -0.7149 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0997 -1.2910 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1512 0.0525 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9841 0.0408 0.2154 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 21 22 1 0 22 23 2 0 22 24 1 0 24 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 19 33 1 0 33 34 1 0 34 35 2 0 34 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 18 77 1 0 18 78 1 0 19 79 1 1 20 80 1 0 20 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 32100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END