HMDB0048789 RDKit 3D TG(16:1(9Z)/20:2n6/18:1(9Z)) 165164 0 0 0 0 0 0 0 0999 V2000 4.7757 4.9208 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 5.6982 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 5.3410 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9672 5.6252 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 5.2563 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 6.0259 4.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 6.8196 5.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 7.0766 5.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 6.7358 6.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 5.8427 7.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 5.0549 6.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 5.3069 6.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 4.3992 5.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 4.5947 5.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 3.6964 4.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 2.2357 4.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 1.4727 3.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 1.6681 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 1.1218 2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 1.2949 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 2.0398 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 0.6422 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 0.6995 -0.2634 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2694 0.9145 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -0.2280 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -0.4579 1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 0.3800 1.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8879 -1.7104 2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.4582 2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -3.7565 3.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -4.3456 3.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 -5.6553 4.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 -5.9982 4.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -7.3075 4.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -8.4707 4.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 -9.4672 3.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -9.4326 3.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 -9.3679 2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7994 -10.4751 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -10.7644 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -11.9073 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -11.4645 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -0.7258 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 -0.8645 -1.9372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -2.1283 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -3.0258 -1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -2.4911 -3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -3.9313 -4.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -4.1518 -4.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -3.3408 -5.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -3.5781 -5.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -2.8729 -7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.3676 -7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -0.6616 -8.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.3175 -8.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 0.8695 -6.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 2.3317 -6.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 3.0384 -5.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 2.4255 -4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 2.3648 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 3.6756 -4.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 3.3585 -4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 4.6154 -4.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 4.6867 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 5.5801 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 4.0116 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7020 5.4769 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 6.7842 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 4.2664 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 5.9248 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 5.0622 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 6.7392 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 4.1841 3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 5.1981 3.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 5.9376 4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 7.3597 5.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 6.7235 4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 8.2190 5.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 7.2796 7.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 5.7022 8.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 5.0734 5.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 3.9672 6.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 6.3509 6.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 5.0651 7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 3.3476 5.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 4.7162 4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 4.3675 6.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 5.6332 5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 3.9698 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 4.0149 4.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 1.9169 4.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 2.0047 5.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 0.4026 3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 1.9184 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 2.6964 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 1.0387 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.0355 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 1.6665 3.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5642 1.4031 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.7885 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 1.0130 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.2982 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 -1.3683 3.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -2.7092 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -1.8142 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -4.4048 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 -3.4562 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -4.5373 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -3.6400 3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -5.5215 5.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -6.4550 3.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -6.0606 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -5.1715 4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 -7.2681 4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 -7.2293 5.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -8.5394 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -10.3006 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -10.4862 3.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -8.7995 4.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 -8.3582 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 -9.2367 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -10.2801 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -11.4318 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -9.8780 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -11.1205 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -12.7858 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -12.0683 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -11.8832 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -11.7069 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 -10.3460 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -1.3638 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -0.9601 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.4471 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -1.8035 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 -4.5406 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -4.3054 -4.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 -4.1176 -3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -5.2291 -4.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 -2.2724 -5.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -3.6781 -6.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -4.6414 -5.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -3.0947 -5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -2.9633 -7.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -3.2811 -8.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -1.2767 -7.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -1.0607 -6.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.9553 -9.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 0.7879 -9.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 0.8026 -6.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 0.3541 -6.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 2.3654 -7.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 2.8114 -7.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 3.0157 -5.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 4.1070 -5.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 1.4696 -4.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 3.1261 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.8537 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.7217 -5.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 4.2443 -3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 4.2170 -5.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 2.7320 -5.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 2.7709 -3.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 5.5167 -3.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 4.8377 -5.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 4.4113 -3.6763 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 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 2 0 26 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 2 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 23 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 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 2 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 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 6 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 63165 1 0 M END