HMDB0095430 RDKit 3D TG(12:0/i-15:0/i-17:0) 143142 0 0 0 0 0 0 0 0999 V2000 1.6952 5.6163 4.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 4.7990 5.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 4.5471 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 3.7338 6.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 3.4738 5.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 2.7288 4.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 2.4906 4.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 1.7316 2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 2.5023 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 3.8083 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 4.5583 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 4.9551 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 6.0998 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 4.1853 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 4.7788 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 3.9450 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3390 2.9368 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 1.7948 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9346 0.7948 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 1.0032 2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -0.4591 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -1.3424 2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2616 -2.6194 3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -3.5272 3.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -4.0105 3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -4.9107 2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -4.3606 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -5.2699 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -5.5745 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -4.3899 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 -3.6186 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -4.4334 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -5.0082 -3.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -4.0479 -3.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 -4.9084 -4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -3.2013 -5.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 3.5367 -1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 4.0153 -2.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 4.8661 -2.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 3.7066 -4.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 2.9288 -4.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 1.5947 -4.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 0.8107 -4.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -0.5351 -3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -1.3386 -4.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -2.6659 -3.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -2.8553 -2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -2.3741 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -2.8228 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 -2.2532 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 -2.7179 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -2.2648 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -2.1105 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 5.0591 3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 6.5711 4.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 5.8635 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 5.3857 6.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 3.8339 5.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 3.9710 4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 5.5442 4.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 4.3377 6.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 2.7869 6.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 2.8903 6.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 4.4260 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3027 3.4217 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 1.7867 4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5695 1.9245 4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 3.4765 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 1.5011 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.7769 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 2.7096 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 1.9098 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 3.6705 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 4.4820 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2415 4.0034 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 5.4934 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 5.7915 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 4.9558 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 4.7299 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 2.6742 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 3.4468 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.1604 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -0.9710 0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -1.4668 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -0.7424 3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -2.2780 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -3.0069 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -4.4151 4.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -2.9427 4.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 -4.4419 4.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -3.0518 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 -5.8739 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -5.3000 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -4.4203 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -3.3037 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 -4.7820 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8805 -6.2012 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -6.0978 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -6.2695 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -4.8159 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 -3.7756 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 -3.2928 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -2.7137 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -5.2673 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8977 -3.8154 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -5.6039 -4.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -5.7545 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 -3.3959 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7147 -5.1825 -5.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 -4.2862 -4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 -5.7593 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -2.9463 -5.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -3.7621 -5.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -2.2346 -4.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 3.1396 -4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 4.6596 -4.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 2.7195 -5.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 3.4961 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 0.9777 -4.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 1.6738 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.5877 -5.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 1.3561 -4.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.2554 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.9704 -4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.3716 -5.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 -0.6810 -4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 -3.2802 -4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -3.2606 -4.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -2.3760 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -3.9612 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -1.2394 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 -2.6378 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -2.5564 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -3.9450 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -2.5005 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -1.1474 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -3.8066 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 -1.4814 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 -1.8576 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3951 -3.1253 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -1.1276 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 -2.8160 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 -1.9696 0.2106 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 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 34 36 1 0 16 37 1 0 37 38 1 0 38 39 2 0 38 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 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 15 77 1 0 15 78 1 0 16 79 1 6 17 80 1 0 17 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 36114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END