HMDB0112572 RDKit 3D PS(20:2(11Z,14Z)/18:0) 138137 0 0 0 0 0 0 0 0999 V2000 7.1635 -1.1404 5.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 -1.7979 5.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 -2.6915 4.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 -1.9488 3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -0.9130 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 -1.5416 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.3173 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -0.3070 3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -0.9440 4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -0.6253 4.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 0.4276 3.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.0967 3.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8785 -0.5077 3.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -1.8441 4.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -2.9269 3.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.2310 4.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -5.3862 3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -5.1971 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -6.3920 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -6.1263 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 -6.8598 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -5.1107 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -4.8043 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -3.5478 -1.6735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9597 -3.6179 -2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -2.3436 -2.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -2.2838 -3.1439 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.0969 -1.1310 -4.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -3.6750 -4.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -1.9862 -1.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2772 -1.2648 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -1.0457 -1.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6738 -0.3058 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -2.3589 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6608 -2.6311 0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4035 -3.2542 -1.7139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -3.0591 -2.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 -1.8805 -2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -1.3705 -1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -1.4698 -3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 -0.1770 -3.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 1.0891 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 1.3582 -2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 2.7303 -2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 2.8314 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 4.0798 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 4.2278 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.1111 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.2545 -3.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 4.5474 -3.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 4.7285 -4.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 3.6441 -4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 3.8166 -5.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 5.1134 -4.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8469 5.2518 -3.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5535 6.6019 -3.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8361 -1.9139 6.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6296 -0.4997 5.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 -0.5369 6.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -2.3965 6.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -0.9733 4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -3.4902 4.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -3.1756 3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -2.7016 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 -1.4911 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 -0.0779 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -0.4932 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -2.2990 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.8676 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 0.3184 3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 0.4041 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -1.7642 4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.2096 5.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.1240 4.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.1572 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 -0.4347 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 1.1043 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 0.2037 4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -0.5096 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -2.1278 4.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -1.9557 5.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -2.7356 3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -2.9941 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -4.0839 5.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -4.4268 4.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 -6.2918 4.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 -5.5211 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -4.3201 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -5.0323 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 -6.3740 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -7.3378 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -4.5627 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -5.6607 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 -2.7747 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 -4.0168 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -4.2549 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -3.4320 -4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -0.2932 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -1.8556 -3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -0.4504 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 -0.3333 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.7344 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2448 -3.7170 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 -2.3240 -3.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -1.4453 -4.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 -0.1226 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -0.1810 -4.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 1.0556 -4.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5242 1.9758 -3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 0.6069 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 1.2489 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 2.8045 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 3.4890 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 2.8043 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 1.9462 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 4.0181 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 4.9918 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 5.1731 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 4.4000 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0101 3.1349 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 2.1088 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 3.3171 -4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 2.3780 -3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 4.6377 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 5.4100 -3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 5.7155 -4.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 4.7149 -5.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 2.6317 -4.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 3.5898 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 2.9870 -4.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 3.7004 -6.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 5.9804 -5.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0049 5.2224 -5.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 5.2491 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 4.4800 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 6.9243 -4.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 7.3922 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4605 6.5266 -2.8779 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 24 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 23 92 1 0 23 93 1 0 24 94 1 1 25 95 1 0 25 96 1 0 29 97 1 0 31 98 1 0 31 99 1 0 32100 1 6 33101 1 0 33102 1 0 36103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 51126 1 0 51127 1 0 52128 1 0 52129 1 0 53130 1 0 53131 1 0 54132 1 0 54133 1 0 55134 1 0 55135 1 0 56136 1 0 56137 1 0 56138 1 0 M END