HMDB0096041 RDKit 3D TG(12:0/i-20:0/10:0) 137136 0 0 0 0 0 0 0 0999 V2000 -4.8446 0.6898 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -0.7143 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -1.2675 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9649 -1.3725 -2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -0.2281 -3.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 0.7899 -3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 0.3871 -3.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.4034 -2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 0.1459 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 0.5787 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 1.1667 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 1.6462 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 2.3595 2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 1.3458 2.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 1.7954 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 1.0910 3.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2648 1.7845 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 3.1911 2.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 4.1092 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 3.7065 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 5.5810 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 6.2797 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 7.7617 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 8.3869 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 9.9184 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 10.3714 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 11.8296 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 12.5951 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 12.1687 3.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -0.2253 3.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -1.3851 3.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.3314 4.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -2.6707 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -3.3708 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -4.5864 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -4.0938 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -4.9874 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -6.1473 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -6.7199 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -7.9070 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -8.4264 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -8.9259 -1.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -8.0514 -3.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -6.7990 -3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -5.9543 -4.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -4.6729 -4.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -3.6138 -3.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0977 -3.6649 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -3.8245 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 -5.0123 -2.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -3.8216 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 1.2639 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 0.7941 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 1.2420 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 -0.7471 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 -1.4148 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.6925 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -2.3285 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -2.1194 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -2.0051 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 0.3430 -3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.6382 -4.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 1.4303 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 1.5403 -4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 1.3168 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 -0.1643 -4.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -1.4435 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -0.6731 -3.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 0.9303 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -0.6938 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 1.4099 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -0.2712 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 1.9933 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 0.3494 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 2.8753 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.3074 4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 1.3798 4.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 1.4276 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.5966 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 5.7377 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 5.9784 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 5.8632 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 6.0500 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 8.1923 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 8.1066 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 7.9853 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 8.1420 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 10.3161 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 10.1480 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 9.8271 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 9.9655 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 12.3507 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 11.9709 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 13.6592 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 12.7168 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 11.2235 3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 12.0802 4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 12.9245 4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -3.3390 4.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.5077 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -2.7616 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 -3.8419 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -5.1277 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 -5.2843 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -3.2400 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -3.5526 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -4.4015 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 -5.4024 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 -6.9912 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -5.8782 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -5.9161 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -6.8121 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -7.5565 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -8.7158 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -9.3094 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -7.6896 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -9.8870 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -9.3208 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -7.8784 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 -8.6305 -4.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3182 -7.2158 -3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -6.3276 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -6.5558 -5.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6054 -5.8349 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -4.9155 -5.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -4.1979 -5.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -3.2494 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 -2.6737 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9115 -2.5767 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.2416 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -2.9097 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 -5.9724 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -5.0108 -3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 -4.9199 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 -4.9103 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -3.2966 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -3.5117 -0.4364 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 2 0 12 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 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 16 30 1 0 30 31 1 0 31 32 2 0 31 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 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 15 75 1 0 15 76 1 0 16 77 1 1 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 29 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END