HMDB0097181 RDKit 3D TG(13:0/14:0/10:0) 122121 0 0 0 0 0 0 0 0999 V2000 -3.6206 1.2110 -6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 2.2077 -5.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 2.9169 -6.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 2.0169 -7.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 1.1404 -7.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 1.6760 -6.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 2.4778 -5.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 2.8279 -5.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 3.5949 -4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 3.0435 -2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 1.9143 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 0.5960 -2.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.2354 -2.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.5829 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -1.6988 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.2307 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 -0.0608 0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8373 0.1221 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -0.1959 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -1.4614 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -2.3691 1.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -1.8262 2.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -3.2521 3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -4.2538 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 -5.6319 2.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -5.9749 3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -5.9416 1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -6.3100 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -6.3054 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 -6.6792 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 0.8614 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 0.4520 1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.0325 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 1.9568 2.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 0.4951 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 0.7802 3.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.2750 4.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 0.4255 5.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -0.1640 5.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 0.2096 6.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 -0.2456 6.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 0.4098 5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.9097 5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 2.5375 4.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 2.0991 4.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 2.8110 3.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 1.6890 -6.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.2561 -6.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 0.9478 -5.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 1.7318 -4.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 3.0178 -5.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 3.2866 -7.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 3.8635 -6.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 1.4233 -8.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 2.6742 -8.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 0.4101 -8.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 0.4005 -6.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 2.2442 -7.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.7690 -6.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 3.4638 -5.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 1.9708 -4.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 3.5246 -6.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 1.9440 -5.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 4.5987 -4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 3.9385 -4.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.8725 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 3.9052 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 2.2869 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 1.8854 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.0197 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 0.6023 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -1.2096 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 0.2231 -3.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -1.0866 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0144 1.2315 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -0.3985 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -1.4836 2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.2273 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -3.4499 3.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -3.3833 4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -4.1923 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 -4.1014 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -5.7161 3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -6.3617 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 -7.0396 3.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -5.3759 3.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -6.7742 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.0065 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 -7.3357 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -5.5743 3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 -5.3028 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -7.0168 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -7.5422 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0124 -5.7994 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -6.8807 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 1.9092 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.7045 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2698 0.8225 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.6364 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 1.9208 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7900 0.4124 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -0.8602 4.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 0.6276 5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 1.5153 5.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 0.0230 6.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -1.2961 5.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 0.0738 4.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -0.2860 7.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 1.2904 6.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 0.0238 7.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -1.3601 6.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.0619 5.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 0.0483 4.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 2.2058 6.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 2.3356 5.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 2.4080 3.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 3.6434 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 1.0151 4.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 2.4029 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 3.6642 3.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 3.1800 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 2.1242 2.7726 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 2 0 14 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 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 17 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 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 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 17 74 1 1 18 75 1 0 18 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 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