HMDB0050475 RDKit 3D TG(20:1(11Z)/18:1(11Z)/18:2(9Z,12Z)) 171170 0 0 0 0 0 0 0 0999 V2000 -2.7137 0.1400 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 0.1382 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 0.1536 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 0.1450 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.3537 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 1.4273 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 1.3924 3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 1.2653 4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.0607 5.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 0.1164 6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.2882 7.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 1.4654 8.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 1.7272 7.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 3.0617 6.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 3.3008 5.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 4.5645 5.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 4.8445 4.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 5.1860 4.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 5.8033 5.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 4.8958 4.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 5.3564 4.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 4.9247 4.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3026 3.7702 4.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 2.4934 4.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 1.3876 4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 1.6403 5.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3842 -0.0063 4.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -0.8747 4.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -2.3188 4.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 -2.6196 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -4.1139 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -4.5386 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -4.0309 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -4.5048 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -4.0652 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 -4.6384 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -5.4055 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -5.8776 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -7.3727 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -7.8954 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -7.5524 -2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -8.1406 -2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 -7.9781 -3.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -6.5793 -4.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -5.7318 -3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 5.0834 2.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 5.9637 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 6.8310 2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 5.8685 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8456 6.8455 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 6.5803 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 6.7730 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 6.4371 -3.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 4.9797 -3.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 4.5203 -5.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 3.0338 -5.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 2.4048 -6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.9872 -6.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -0.0315 -6.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 0.1531 -6.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -0.5488 -5.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 -0.3618 -6.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -1.0266 -5.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -2.5219 -4.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -3.1350 -3.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -0.1431 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 1.1738 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 -0.5385 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -0.6651 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 1.1025 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -0.7064 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 1.0624 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 0.1758 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 -0.7991 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 1.4833 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.2283 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.5175 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.4546 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 0.9956 3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 2.1235 4.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -0.9346 4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -0.8430 6.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 1.0426 7.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.2145 6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 2.3245 8.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 0.5638 8.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.8953 6.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 1.7527 8.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 3.1110 6.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 3.8450 7.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 2.4110 5.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 3.3789 6.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 4.6280 4.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 5.4189 5.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 4.0797 3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 5.7718 3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 5.0490 6.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 6.4720 4.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 5.8303 4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 3.8084 6.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 3.8830 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 -0.3605 5.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -0.1224 3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9456 -0.7732 5.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 -0.5004 4.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -2.9472 4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -2.6862 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0006 -2.1897 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.2605 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8611 -4.6041 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -4.5220 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -4.2374 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -5.6419 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -4.4426 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -2.9367 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -5.5795 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -3.9858 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -4.3356 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -2.9507 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -4.3837 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -5.7718 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -5.5666 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -5.4866 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -7.8380 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -7.7222 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -7.4282 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -8.9738 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -6.4786 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -8.0346 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -9.2343 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -7.6971 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -8.4251 -3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0848 -8.6078 -4.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -6.0553 -4.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -6.5461 -4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -5.6614 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -6.1393 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -4.7098 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 4.8470 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 5.9454 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 7.9009 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 6.7856 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 7.3533 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 5.5432 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 7.7924 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 6.0956 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1612 6.6203 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 7.0708 -4.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 4.3130 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 4.8919 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 5.0870 -5.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 4.6648 -5.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 3.0091 -4.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 2.5012 -4.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.9130 -7.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.6843 -6.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 0.7427 -6.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 -1.0574 -6.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 1.1465 -7.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -0.4705 -7.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -1.6082 -5.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 -0.0800 -4.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -0.6460 -7.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.7445 -5.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -0.5684 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -0.8687 -5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -2.7817 -4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -2.9656 -5.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -2.6701 -3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1984 -2.9989 -2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -4.2463 -4.0767 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 35 36 1 0 36 37 2 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 22 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 1 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 65171 1 0 M END