HMDB0109994 RDKit 3D TG(19:0/i-14:0/a-15:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 4.8142 -5.7435 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -7.1186 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 -7.6778 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -6.7437 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -7.1829 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -6.1359 2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -6.4888 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -5.4822 4.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -5.3762 5.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5496 -4.3452 6.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -4.6728 6.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -3.6617 7.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -2.2736 7.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -2.1558 6.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -0.7382 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -0.6137 4.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 0.8006 4.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 0.9037 2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 0.0162 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -1.2169 1.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 0.4464 0.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -0.4519 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 0.2392 -1.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7798 -0.7105 -2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -1.6985 -1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -1.3468 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -0.1058 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -2.2340 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.3806 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -2.2243 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -1.3312 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -0.6270 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.2887 3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 1.3898 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 2.3761 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 3.4878 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 2.9402 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 4.0626 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 4.7177 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9538 3.4522 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2478 2.7437 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 1.2979 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 2.5855 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 2.8017 -1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 3.7359 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 4.1403 -3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 2.9708 -4.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 2.9834 -6.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 3.9686 -7.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 4.2537 -7.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 4.9954 -7.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 6.3853 -6.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 7.1303 -5.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 7.3190 -6.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9131 8.1070 -5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 9.4912 -5.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4345 7.3159 -4.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -5.5746 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -4.9395 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -5.5612 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -7.0104 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -7.7762 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -7.7444 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 -8.6610 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -6.5784 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -5.7493 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -8.1718 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -7.2915 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -6.1475 3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -5.1701 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 -6.4528 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 -7.5034 3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -5.8817 4.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 -4.5036 3.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -6.3194 5.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -5.0852 4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -4.1416 6.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -3.3534 5.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -5.6600 7.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 -4.7252 5.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 -3.9391 8.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.6432 8.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -1.8924 6.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.6188 8.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -2.3821 6.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -2.8585 5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.0855 6.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.4227 5.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 -1.3491 3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -0.8705 4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 1.2362 3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9069 1.4064 4.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 0.6320 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 1.9379 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -0.9044 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -1.3097 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.7253 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -1.3247 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.1957 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -2.9442 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -2.8285 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.7653 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -0.6653 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 -2.6802 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -3.0380 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -2.0560 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 -0.7321 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -1.3939 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -0.0333 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 0.7330 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.2879 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 0.9576 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.9490 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 2.7248 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0713 1.8531 3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 4.1651 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 4.0866 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 2.1907 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 2.5622 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0579 4.8083 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 3.9663 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 5.6206 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 5.0032 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1283 4.2072 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 2.6940 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 1.8670 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9202 3.4923 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6827 2.4358 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 4.6566 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 3.6013 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 4.3027 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 5.0538 -4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 2.6769 -4.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 2.0802 -4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 2.9492 -5.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 1.9453 -6.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 4.9544 -6.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 3.6028 -7.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 4.8642 -8.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 3.3218 -8.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 4.5098 -6.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 5.1499 -7.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 6.3625 -6.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 6.9589 -7.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8402 6.5278 -5.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 8.0943 -5.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2970 6.3052 -6.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 7.7663 -7.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 8.2489 -6.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 9.8091 -6.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0281 9.4335 -4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 10.2477 -5.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1712 6.5473 -5.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 6.8692 -4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0197 7.9984 -4.1424 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 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 2 0 26 28 1 0 28 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 38 40 1 0 40 41 1 0 23 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 22 95 1 0 22 96 1 0 23 97 1 1 24 98 1 0 24 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 39121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END