HMDB0261645 RDKit 3D PE(LTE4/18:3(9Z,12Z,15Z)) 138137 0 0 0 0 0 0 0 0999 V2000 -13.7089 -1.7589 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0952 -0.4771 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9883 -0.1614 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2852 0.9470 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5694 2.0159 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9419 3.2833 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3173 4.4275 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1174 4.6213 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9788 5.0606 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8637 4.3760 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5528 3.1069 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2663 1.9686 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9427 0.7184 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6559 -0.4399 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -0.1450 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 -1.3702 -2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -1.0953 -3.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -0.7480 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 0.4888 -2.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -1.6726 -2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -1.1621 -1.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4898 -1.6295 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -1.0216 -1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.3329 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 1.0544 -2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 1.0248 -0.6726 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9250 2.4080 -1.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 0.9411 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 1.7277 1.8673 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 1.1370 1.9803 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2675 1.2641 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 1.1459 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 1.2714 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6876 1.1540 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 1.2729 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7672 1.1513 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5572 0.8777 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3852 -0.3335 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6702 -0.3318 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5690 0.7657 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2239 2.1615 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4722 3.0759 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2210 2.9968 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4488 3.9142 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -0.1881 2.6087 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2257 -0.2148 3.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -1.3923 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -2.6235 2.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 -3.8719 1.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -3.9741 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -4.9094 1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -3.1196 2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -1.6628 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -3.0700 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -3.7176 1.4594 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7828 -4.7235 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7152 -2.5279 2.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -4.5052 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -5.4278 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 -6.2204 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 -6.9549 1.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7486 -1.6015 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5341 -2.0629 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5682 -2.5386 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4581 0.2667 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9520 -0.8338 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7371 -0.9218 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4769 1.0699 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2814 1.7164 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5874 2.1375 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8384 3.2611 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7180 5.2907 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3380 5.5300 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9095 3.7905 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0775 6.0025 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0860 4.8051 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5817 3.2715 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2918 2.7869 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1489 1.7839 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4139 2.3214 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8430 0.5185 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0834 0.9431 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5258 -0.7118 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -1.3130 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 0.1073 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7173 0.7385 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 -1.6066 -3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 -2.2428 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 -0.2313 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 -1.9590 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -0.0755 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -1.4053 -3.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -2.7307 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.4785 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 2.6101 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 3.0770 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 1.5070 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -0.1023 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 1.8726 2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 1.4649 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 0.9521 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8684 1.4599 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 0.9801 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 1.4848 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2566 1.2671 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7408 0.4830 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8982 1.7308 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8628 -1.3265 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1375 -1.3842 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1728 0.4864 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4671 0.6670 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7365 2.3952 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6889 2.5977 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0589 2.8389 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0241 4.1078 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5685 3.4243 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6080 2.0251 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9675 3.7599 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1126 3.6085 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1235 4.9817 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.2851 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.1749 4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -1.3952 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 -1.5493 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -2.5837 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6831 -2.6957 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 -4.7935 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -3.9669 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -3.3315 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -1.3481 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 -1.2788 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -1.6055 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 -6.1051 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -4.9389 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 -6.9181 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6129 -5.5613 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 -6.6323 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -7.9807 1.5536 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 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 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 30 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 21 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 55 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 1 22 92 1 0 22 93 1 0 26 94 1 1 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 30 99 1 1 31100 1 0 32101 1 0 33102 1 0 34103 1 0 35104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 1 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 52129 1 0 53130 1 0 53131 1 0 57132 1 0 59133 1 0 59134 1 0 60135 1 0 60136 1 0 61137 1 0 61138 1 0 M END