HMDB0072734 RDKit 3D TG(10:0/a-17:0/i-15:0)[rac] 137136 0 0 0 0 0 0 0 0999 V2000 0.9116 -2.7519 4.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.2113 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 -3.0336 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -2.5877 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -1.1798 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -0.6670 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 0.7589 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 1.4165 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 2.8176 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 3.0206 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 4.2165 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 2.0806 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 2.4391 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 1.1435 -0.4953 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1199 1.4541 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 2.4247 1.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 3.0023 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0520 2.6625 1.8446 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 4.0266 3.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 4.0239 3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 2.6942 3.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 2.7012 3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 1.3882 4.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 1.2890 4.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 2.3559 5.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 2.2630 5.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 2.3563 4.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 3.5955 3.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 4.8738 4.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 6.0108 3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 6.0809 2.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 7.3511 3.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 0.1863 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0602 -0.9764 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -1.0870 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -2.0365 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -1.5792 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 -2.5130 -4.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -3.8496 -4.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -4.7718 -5.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -6.1049 -5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -6.3618 -4.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 -5.8406 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -6.2916 -2.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -5.8149 -3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -4.3147 -3.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -3.8585 -4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -2.3387 -4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -1.7752 -3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -1.8148 -5.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -0.3214 -5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.5251 5.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -3.8166 4.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -2.2149 5.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 -1.1563 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -2.2093 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 -4.1185 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -2.9527 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -3.2869 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -2.6589 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -1.1506 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -0.5347 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -0.6934 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -1.2814 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 1.3268 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 0.6795 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 1.4386 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 0.8405 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 3.4398 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 3.3228 -3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 3.0897 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 2.9694 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 0.7731 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 1.7240 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 0.5303 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 5.0108 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0170 3.9000 3.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 4.2302 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 4.7915 3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 1.8739 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 2.5510 4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 2.8997 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 3.4920 4.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.2038 5.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 0.5444 3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.3091 4.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 1.2968 3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 3.3656 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 2.2192 6.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 3.0023 6.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 1.2565 5.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 2.3196 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.4674 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 3.5007 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 3.6901 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 4.8984 4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 5.0793 4.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 5.9096 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 6.0511 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2758 5.3148 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 7.0623 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 7.7120 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 7.3157 4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 8.0762 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -2.9623 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -2.1817 -2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -1.3562 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -0.6060 -3.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -2.7155 -5.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -2.0698 -5.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -4.2404 -3.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -3.5117 -3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 -4.8995 -5.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -4.2849 -6.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -6.7143 -4.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -6.7441 -6.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -7.4883 -4.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -5.9029 -5.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -4.7525 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 -6.1898 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -5.9341 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -7.4000 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -6.1322 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -6.3098 -4.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 -3.8507 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 -3.9727 -4.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 -4.2276 -5.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 -4.2203 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 -1.9861 -5.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -0.7915 -3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 -2.4555 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -1.5602 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -2.3111 -6.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -2.1244 -5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 0.0364 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 0.1160 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -0.0034 -6.7069 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 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 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 29 30 1 0 30 31 1 0 30 32 1 0 14 33 1 0 33 34 1 0 34 35 2 0 34 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 48 50 1 0 50 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 13 71 1 0 13 72 1 0 14 73 1 1 15 74 1 0 15 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 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 30 98 1 0 31 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 32104 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 49130 1 0 49131 1 0 49132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END