HMDB0109817 RDKit 3D TG(i-19:0/a-13:0/i-14:0)[rac] 149148 0 0 0 0 0 0 0 0999 V2000 -4.4892 4.5750 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 4.8995 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 6.1857 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 6.4013 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5271 7.3542 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 7.9155 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 7.1131 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 7.9709 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 7.2198 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 6.7737 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 6.0516 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 4.8091 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 3.7756 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 3.9614 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 2.4867 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 1.4928 0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0391 0.6598 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -0.3474 -1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -1.0971 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.8481 -2.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 -2.1660 -2.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -1.9214 -4.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 -0.7901 -4.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 0.6049 -4.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 0.9324 -5.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.3169 -5.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 2.8206 -3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 2.1885 -3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 2.8720 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5003 2.4399 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.0079 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.5238 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -0.9403 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 -1.3035 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -2.7860 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -3.6321 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -5.0895 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 -3.3561 -2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 0.6543 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -0.3731 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -1.1709 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 -0.9309 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 -2.2810 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 -3.2530 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -4.0554 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -3.2961 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -4.1176 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -4.9722 2.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -5.7641 3.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -6.6687 4.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -7.8779 4.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -7.7213 4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 -9.0835 4.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -8.7722 4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -9.4901 5.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 4.0943 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 5.4598 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 3.8662 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 4.7813 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 4.0556 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 5.9707 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2984 6.9473 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9484 6.8961 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7950 5.4170 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2334 8.2467 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 7.2256 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 8.3820 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 8.8409 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 6.2259 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 6.7915 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 8.9236 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 8.1455 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 6.3001 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 7.8016 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 6.2276 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 7.7408 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 5.7719 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 6.7401 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 5.0580 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 4.3823 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5777 1.9715 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 0.2735 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 1.3536 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 -3.1484 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 -2.4357 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -1.8367 -4.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -2.8736 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -0.9323 -4.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 -0.8731 -5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 0.8687 -3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 1.2919 -4.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.1899 -4.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 0.7384 -6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.4557 -5.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 3.0206 -5.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 2.7493 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 3.9099 -4.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 2.4751 -4.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 1.1065 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 2.7417 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 3.9663 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 3.0551 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 2.7900 -2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 0.3231 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 0.8925 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 1.0428 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 0.7199 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -1.5775 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -1.2097 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 -0.9914 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 -0.7693 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -3.0686 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -3.0103 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -3.5581 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 -5.3943 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -5.7185 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6198 -5.2697 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 -3.8942 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -3.7192 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -2.2590 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 1.2603 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.1532 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -2.8137 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -1.8093 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -3.9098 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -2.6487 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -4.8179 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 -4.6970 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -2.6215 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -2.6104 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -3.4495 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -4.7296 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -5.4956 2.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 -4.1869 3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -6.2809 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -5.0515 3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -6.9481 5.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 -6.0301 5.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -8.6639 3.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 -8.3677 5.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -7.0455 5.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -7.4955 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -9.7989 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -7.8918 4.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -8.4275 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 -9.6503 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -8.6277 6.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -10.2856 6.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 -9.8628 6.2349 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 3 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 2 0 13 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 1 0 27 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 36 38 1 0 16 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 16 81 1 6 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 37115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 38120 1 0 39121 1 0 39122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END