HMDB0051542 RDKit 3D TG(22:1(13Z)/14:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 169168 0 0 0 0 0 0 0 0999 V2000 -0.4920 1.5190 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 1.0032 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.9837 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8776 1.9167 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 0.7199 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 0.0014 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1380 -0.1528 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 0.3256 2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4978 -0.8170 3.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8341 -1.1933 4.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 -0.5108 4.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9459 0.1283 6.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 -0.1616 7.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -1.1096 7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -2.1043 7.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -2.2318 6.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 -1.3093 7.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 -1.9253 8.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -1.9333 7.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -1.3163 6.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -2.3064 5.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -1.6693 4.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -0.5286 3.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 -2.2453 2.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -1.5456 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -2.3078 0.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7253 -2.4586 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 -1.3191 0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -0.3832 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.6207 -1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 0.8473 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 1.9129 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 3.2485 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5856 4.2550 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 4.2595 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 5.3461 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 5.2066 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 3.9608 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 3.5508 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 2.3320 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.7082 2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 0.5916 3.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -0.6777 3.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.3395 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.1718 1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 -2.8724 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -3.6253 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -4.4607 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 -3.5999 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -4.4338 -3.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 -3.4610 -4.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -1.5891 -0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -2.1754 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -3.3550 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -1.6063 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3458 -0.3883 -3.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 0.2115 -4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 1.4062 -4.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 2.0768 -6.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 2.5797 -5.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 3.2410 -7.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 3.7475 -6.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 3.3542 -7.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 2.3785 -8.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 1.2576 -8.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 0.5401 -7.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -0.1056 -7.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 2.5702 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 0.9181 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 1.3341 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9703 0.0163 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 0.8334 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 2.8961 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 2.6859 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 0.0090 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 1.1225 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 -0.4341 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0744 -0.7349 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 0.9940 2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 0.9417 2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4238 -1.4118 3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2050 -2.0907 4.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 0.1751 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 -1.3077 5.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7332 0.9419 6.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 0.5222 8.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -0.5249 8.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 -1.7542 8.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 -2.9306 6.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -3.0841 6.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.6393 7.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -0.5500 6.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -2.4004 8.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -2.4089 8.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -0.9274 5.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.5530 6.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -3.1596 5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 -2.6397 5.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -1.5162 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -0.5120 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -3.3195 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 -3.1539 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 -3.0385 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 0.6700 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7175 1.2179 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5631 1.5547 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 1.9730 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 3.2511 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 3.6608 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0291 5.2653 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 3.9894 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 4.5597 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 3.2702 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 5.2522 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 6.3180 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 5.1416 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 6.1153 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 3.1171 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 4.1984 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 4.3480 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 3.3077 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 2.6310 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 1.5973 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 1.3623 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 2.4753 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 0.8854 4.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.3739 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -0.6045 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -2.0456 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -1.5552 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -2.9658 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -2.1770 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -3.6411 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -4.2978 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -2.9089 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 -4.8742 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 -5.3490 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -3.1360 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9067 -2.8013 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -5.2027 -3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -4.8337 -3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -2.5494 -4.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -3.2015 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -3.9459 -5.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 -1.3628 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.3746 -3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -0.6985 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 0.3777 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 0.4312 -4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -0.5477 -5.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 1.0744 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 2.1559 -3.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 1.3490 -6.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 2.9379 -6.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 3.2621 -4.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 1.7027 -5.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 4.1613 -7.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 2.6352 -8.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 4.5057 -6.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 3.7979 -7.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 1.9705 -9.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.9213 -9.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 0.5592 -9.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 1.6527 -8.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 1.3081 -6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.1570 -6.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 0.5097 -7.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -1.0678 -7.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 -0.4110 -6.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 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 2 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 26 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 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 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 0 25100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 51144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 62159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END