HMDB0110614 RDKit 3D TG(19:0/i-18:0/a-17:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -2.4540 3.1608 -7.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 2.3316 -9.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 0.8744 -8.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.5592 -7.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -0.9272 -7.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -1.2303 -6.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 -2.7093 -5.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 -3.0112 -4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 -4.4857 -4.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -4.8916 -3.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -4.5933 -3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -5.0571 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 -4.7666 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6747 -5.2152 -1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6358 -4.6610 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 -3.1810 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8085 -2.6656 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -2.9952 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -2.4322 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 -1.7601 3.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -2.6479 4.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -2.1390 5.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -2.5889 6.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1914 -1.8321 7.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 -0.5010 7.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 0.5300 8.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 0.3163 9.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 1.8969 7.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 2.9582 8.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 3.0074 8.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 3.3455 6.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 3.4444 6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 3.8046 4.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 3.9439 4.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 2.7068 4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 3.0476 3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 1.8945 3.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 2.2545 2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 3.3873 3.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5796 3.8095 2.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0910 4.9697 3.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3670 4.3800 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6904 4.7852 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 -2.1651 5.2098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -3.1444 4.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -4.3608 4.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -2.9432 3.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -2.4457 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -1.0538 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -0.7103 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 0.7233 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 0.8453 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 2.1896 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 3.2891 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 3.1908 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 2.1846 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 2.2899 -2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 1.2677 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.2384 -2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 0.2288 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3781 0.2076 -3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3435 -0.8282 -2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -0.4137 -4.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 4.2379 -8.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 3.0565 -7.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 2.8923 -7.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 2.7767 -9.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 2.4523 -9.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9065 0.5049 -8.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.3651 -9.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 0.9211 -7.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3168 1.0880 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -1.3281 -7.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -1.4120 -8.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9649 -0.7841 -6.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 -0.7510 -5.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -3.3317 -6.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -2.9616 -5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -2.4383 -3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.7369 -5.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -4.7092 -4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -5.0891 -5.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -4.3793 -2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 -5.9664 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -3.5323 -3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 -5.1780 -4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -6.1662 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -4.5919 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 -3.6865 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -5.3321 -3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7197 -5.1294 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 -6.3345 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7477 -5.0353 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -5.1211 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 -2.9466 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0754 -2.6371 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0462 -1.5714 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -3.1429 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -2.6563 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -4.0970 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 -1.0326 5.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -2.4472 5.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -3.6435 6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -1.8345 7.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -2.3165 8.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 2.0695 6.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 1.9589 8.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 2.7332 9.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 3.9620 8.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 3.7616 8.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 2.0308 8.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.7041 6.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 4.3806 6.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 4.2300 6.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.5164 6.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 2.9588 4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 4.6914 4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 4.7626 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 4.2122 3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 1.8576 3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 2.4069 5.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 3.4144 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 3.8669 4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 1.0563 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 1.5675 4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 2.4647 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2534 1.3530 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 4.2792 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 3.0918 4.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3406 3.0152 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1857 4.8976 3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7511 5.9211 3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6535 4.9063 4.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8961 3.6674 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6899 5.2555 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9747 4.1770 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5278 4.7597 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5852 5.8320 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -3.9439 3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.3365 4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -2.5661 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -3.1452 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -0.9310 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 -0.3467 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.3328 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.8034 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0998 1.3594 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 0.9700 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2381 0.1855 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 0.2420 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 2.5123 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 2.1142 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 3.5605 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 4.2446 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 3.0635 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 4.2438 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 1.1555 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 2.3975 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 2.0003 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 3.3037 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 0.2711 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 1.6044 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 0.8553 -3.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 2.2335 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 0.4609 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -0.7919 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 1.1753 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6746 -0.4199 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1485 -1.0959 -3.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6854 -1.7138 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -0.7491 -4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 -1.3280 -4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 0.3093 -5.3747 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 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 23 44 1 0 44 45 1 0 45 46 2 0 45 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 22101 1 0 22102 1 0 23103 1 1 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 41131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 43138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END