HMDB0071563 RDKit 3D TG(8:0/10:0/i-18:0) 119118 0 0 0 0 0 0 0 0999 V2000 -8.7887 -8.8477 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 -7.7245 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4416 -6.4647 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -5.1492 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 -4.6500 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -5.3610 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -5.1127 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -3.7808 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -2.7546 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.4484 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 -1.1295 -2.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -0.5881 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 0.6865 -0.9161 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1897 1.7181 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 3.0452 -0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 3.8716 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 3.4024 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 5.3196 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 6.0590 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 5.8253 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4459 6.2841 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 7.6767 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 8.3637 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3994 9.7889 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 0.8481 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.1594 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -0.2309 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.6265 -1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -1.2570 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -1.6615 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.4728 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 0.2533 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 1.3928 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 2.3686 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 2.1859 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 1.4761 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 0.0459 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 -0.8559 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -0.7064 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9138 -0.9887 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3860 -0.8080 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8437 -1.7273 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3256 -1.5393 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5892 -0.1089 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 -2.4591 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7712 -8.4593 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5257 -9.7197 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9190 -9.1103 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 -7.9324 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0153 -7.9962 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0534 -6.5008 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3100 -6.5302 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5783 -4.9327 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7172 -4.3936 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5702 -3.5846 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9937 -4.4385 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5863 -6.4686 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1503 -5.0091 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 -5.4471 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -5.8156 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -3.8288 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -3.4069 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -3.0590 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -2.5636 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 0.7399 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 1.4890 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 1.4414 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 5.7238 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 5.4140 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 5.6050 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 7.1189 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 4.6844 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 6.1568 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 5.6475 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 5.8769 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9619 7.7858 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 8.3111 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8737 8.4411 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5102 7.8135 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4792 9.7790 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 10.0392 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8442 10.4792 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 0.8290 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 1.8028 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4138 -2.1758 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -0.8476 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.0707 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.4536 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -0.8104 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 0.2359 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -0.5371 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.5321 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 0.9889 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.9526 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 2.9481 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 3.2750 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 1.8502 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 3.2818 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 1.7570 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6572 1.9980 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.3381 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 -0.1709 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 -1.9151 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -0.8241 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 0.2826 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 -1.4522 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -0.3522 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7539 -2.0460 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9411 -0.9938 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6153 0.2529 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2929 -1.6275 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7415 -2.7720 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9721 -1.7317 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8735 0.1869 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6094 -0.0840 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5601 0.6012 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2259 -3.4703 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3009 -2.0811 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8056 -2.6220 1.6638 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 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 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 43 44 1 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 13 65 1 6 14 66 1 0 14 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END