HMDB0071885 RDKit 3D TG(8:0/i-19:0/12:0) 128127 0 0 0 0 0 0 0 0999 V2000 -2.0430 8.1900 6.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 7.0198 5.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 6.9352 4.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 5.7920 3.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 5.9199 2.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 7.1904 2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 7.2535 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 6.1116 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 6.1585 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 5.0109 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 5.0013 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 3.8525 -3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 3.9165 -4.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.7283 -3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 1.5747 -4.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 0.5474 -3.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1331 -0.6258 -4.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 -1.6279 -3.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -2.7627 -4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4654 -2.8743 -5.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8066 -3.8791 -3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 -5.1450 -3.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -6.2913 -3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 -7.5185 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 -7.3812 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7699 -8.6986 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -8.5775 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.2897 -2.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 0.5076 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.9299 -0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 0.2714 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.3745 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 0.3043 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -0.4993 3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 0.2208 3.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -0.2498 4.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -1.5881 4.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 -2.0528 3.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 -2.5405 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -3.8598 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -4.6816 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -4.3639 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -4.2879 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -4.0264 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -3.9698 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -3.6847 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -4.7460 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -3.3822 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0788 9.0966 5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 8.2250 7.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 8.0106 7.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 7.1771 5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 6.0956 6.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 6.8468 5.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 7.9079 4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 4.8403 4.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 5.7783 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 5.0451 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 5.9731 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 7.1966 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 8.0854 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 8.1922 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 7.2597 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 6.1191 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 5.1427 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 7.1022 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 6.2035 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 4.0475 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 5.1321 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 4.9528 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 5.9766 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 1.1680 -4.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 1.8490 -5.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 1.0165 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 -1.0311 -4.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -0.3197 -5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -4.0683 -4.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -3.6140 -3.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -4.9883 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -5.4108 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -6.0407 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 -6.5033 -4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -7.7875 -4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 -8.4147 -2.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -7.1371 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -6.6278 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -9.5509 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -8.9566 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -7.8006 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -9.5397 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -8.2369 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 -0.3629 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 1.2204 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -0.3495 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -1.4615 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 1.2818 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 0.4564 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5771 -1.5432 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -0.4422 3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 0.4221 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 1.2834 3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.1009 5.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 0.5058 4.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -2.3790 4.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6746 -1.5890 5.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -1.2887 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -2.9347 3.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -2.7415 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 -1.8232 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4964 -4.4475 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9151 -3.7076 3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -5.1066 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -5.6791 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -5.1843 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -3.4102 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 -5.3201 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -3.5344 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3443 -4.8849 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -3.1089 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -3.1962 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -4.9701 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3649 -2.7402 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 -4.5793 -2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -5.7466 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -4.6662 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -2.5634 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -3.0758 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -4.3090 0.3118 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 2 0 12 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 1 0 16 28 1 0 28 29 1 0 29 30 2 0 29 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 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 15 72 1 0 15 73 1 0 16 74 1 1 17 75 1 0 17 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 26 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 27 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END