HMDB0096847 RDKit 3D TG(13:0/i-12:0/i-18:0) 140139 0 0 0 0 0 0 0 0999 V2000 0.2775 0.8294 6.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 1.5649 6.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 0.5605 6.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 1.1899 7.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 1.9946 6.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 1.1551 4.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 2.0915 3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 1.6221 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 0.5395 2.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 -0.8099 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -1.2525 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9342 -1.2660 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 -1.7215 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -2.9261 -0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -0.9018 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -1.2657 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.1195 -0.7775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1237 0.2815 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -0.8261 1.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -1.6333 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -1.3849 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -2.7685 2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -3.7440 1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -4.3962 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -5.4210 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -6.0893 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -5.1828 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -4.4491 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -3.5988 -4.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -2.5192 -3.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -1.8227 -5.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -0.6965 -5.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -1.0404 -5.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -2.0672 -5.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -1.7115 -7.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.7677 -8.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -4.1049 -8.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -2.8817 -7.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 0.9887 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.7654 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 1.4758 -2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 2.9170 -3.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 3.8397 -3.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 4.3964 -2.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 5.1150 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 5.6461 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 6.3133 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 6.8375 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 7.4895 2.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 6.4964 3.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 7.1735 4.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 5.3899 3.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 0.1654 5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 1.5493 6.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 0.2186 7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 2.2858 7.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 2.0757 5.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -0.2158 6.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 0.0339 7.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 1.8446 8.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 0.3495 7.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 2.4720 6.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 2.8005 5.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 0.4144 5.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 0.6180 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2539 2.6061 4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 2.9839 3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 2.5448 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 1.4497 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 0.8075 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 0.4992 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 -1.5547 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2227 -1.0184 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -0.5610 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -2.2670 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2032 -0.2539 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.9446 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -1.6549 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -2.1392 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 -0.3499 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 1.0512 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.7227 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -2.3254 3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -3.2900 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -3.3305 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 -4.5735 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -3.6007 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -4.8852 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -4.8526 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -6.1298 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -6.5999 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -6.8920 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -4.4960 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -5.8279 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8452 -5.2581 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -3.9117 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 -3.1009 -4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -4.2535 -4.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -2.8713 -3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 -1.7771 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -2.5703 -6.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -1.4373 -5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 0.1296 -4.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -0.3144 -6.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -1.2511 -3.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -0.0895 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 -3.0946 -5.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -2.1565 -5.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.7650 -7.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.5678 -7.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -2.4199 -9.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9101 -4.8282 -8.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -4.5044 -7.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -4.0746 -8.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -3.5203 -8.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -3.3618 -6.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.8813 -7.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 3.4751 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 2.4765 -3.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 4.7127 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 3.3044 -4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 5.1582 -3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 3.6012 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 4.4353 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 5.9147 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 4.8697 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 6.3762 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 5.5277 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 7.1053 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 6.0244 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 7.6395 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 8.3332 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 7.9073 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 6.1048 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 8.2505 4.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 6.7395 5.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 6.9472 4.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 5.8686 4.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 4.6559 3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 4.9383 4.8020 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 17 39 1 0 39 40 1 0 40 41 2 0 40 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 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 16 78 1 0 16 79 1 0 17 80 1 6 18 81 1 0 18 82 1 0 22 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 37112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 38117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END