HMDB0071732 RDKit 3D TG(10:0/14:0/18:0) 137136 0 0 0 0 0 0 0 0999 V2000 -4.4443 -4.8343 5.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -5.2407 3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -4.1902 3.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 -3.9401 3.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -5.1438 3.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -4.8021 4.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -3.7242 3.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 -3.3667 4.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -2.2715 3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -1.8284 3.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 -0.7784 3.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 -1.2654 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -2.4495 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -3.0010 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3486 -3.5174 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.5769 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -1.4744 -2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 -0.5029 -2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 0.6062 -3.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -0.6715 -3.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 0.3994 -3.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.0586 -4.4600 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6966 1.1835 -5.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 1.0633 -5.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.8879 -5.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9791 0.8117 -4.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 0.7971 -6.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 0.3735 -6.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 1.1668 -5.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 0.6128 -4.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -0.8197 -4.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -1.0713 -3.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 -2.5499 -2.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -3.0103 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 -2.3573 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.1718 -3.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -1.3011 -2.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -2.3588 -3.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 -1.3180 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -0.2632 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 1.1472 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 2.1544 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 1.9943 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 2.7894 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 4.2531 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 5.0673 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 6.5716 1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 7.3390 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 8.8367 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 9.5229 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 11.0170 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6132 -3.7380 5.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -5.3278 5.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 -5.1354 5.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -5.3680 3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -6.1968 3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -3.2116 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 -4.5666 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -3.4707 4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 -3.1787 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -5.4363 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 -6.0400 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -5.7207 4.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -4.5274 5.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -4.0201 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -2.7641 3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -4.2341 4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -2.9425 5.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7191 -2.6425 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -1.4214 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -2.6715 4.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 -1.3445 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 0.0631 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 -0.3786 3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -1.4397 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -0.4163 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -2.1900 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -3.3069 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -2.2560 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -3.8231 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -4.4419 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0238 -3.9588 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -2.2595 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -3.1465 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7825 -0.9291 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -1.9167 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 1.2976 -3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 0.5875 -4.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.8559 -5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 2.1514 -4.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.3839 -6.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 0.0466 -7.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 1.7534 -7.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 0.3863 -7.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.6951 -5.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 2.2380 -5.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 1.0668 -4.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 0.6836 -5.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 1.2520 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 -1.4541 -5.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -1.0870 -4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 -0.7502 -3.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -0.4673 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6501 -2.8102 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -3.0777 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 -4.1038 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -3.0214 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 -1.9350 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 -1.5900 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -3.0984 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -2.3150 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -1.3180 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -0.4402 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.4460 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.3800 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.4077 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 2.0493 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 3.1655 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.8971 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 2.0810 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 2.3787 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 2.4818 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 4.6249 3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 4.5553 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 4.9115 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 4.8918 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 6.7300 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5165 6.7002 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 7.0141 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 7.1228 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 9.1450 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 9.0686 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 9.1953 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 9.1487 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 11.3072 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 11.3686 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 11.4902 0.0470 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 2 0 18 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 2 0 25 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 22 36 1 0 36 37 1 0 37 38 2 0 37 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 49 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 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 6 23 90 1 0 23 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 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 35110 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 48130 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