HMDB0114959 RDKit 3D PA(18:2(9Z,12Z)/20:1(11Z)) 125124 0 0 0 0 0 0 0 0999 V2000 17.8006 1.7086 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7882 2.3331 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3145 1.2751 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6546 0.1534 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4572 0.7089 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7499 -0.3413 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5029 -0.6936 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6213 -0.0613 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2002 -1.1589 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9690 -1.4830 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8267 -0.8508 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9612 -0.2750 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 0.3928 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 -0.5655 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 -1.7327 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -1.6892 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -1.2448 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.1113 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6131 1.0038 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 0.4397 1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 1.7395 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.9492 1.2349 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6773 1.6367 2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 2.4572 3.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.0919 5.1777 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.7230 1.5366 5.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 3.4407 6.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 0.8816 5.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 1.0418 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.4519 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2723 2.7134 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 0.6323 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8491 -0.8393 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 -1.4804 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 -1.3802 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 -1.8292 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 -1.0419 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4683 -1.4476 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4793 -2.8498 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8873 -3.2931 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3725 -2.4304 -2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4568 -1.7096 -2.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2815 -1.7034 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3151 -0.2652 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1735 -0.2734 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5795 -0.7045 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2980 0.1879 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3303 1.5895 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0409 2.5635 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0162 3.9199 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5335 2.5072 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2743 1.3290 -2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3403 0.8747 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9683 2.8487 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2962 3.1426 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5829 1.7509 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1235 0.8932 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3823 -0.2785 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3786 -0.6956 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9355 1.3818 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8554 1.4045 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3120 -0.8922 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1065 -1.5074 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2494 0.6786 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8259 0.5321 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0201 -1.6817 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7508 -2.3127 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0743 -0.1037 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 -1.6587 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 0.5116 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7612 -1.0515 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 1.2092 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 0.7996 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -0.9777 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -0.0285 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2874 -2.4586 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -2.3806 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.7863 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.2044 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -1.5320 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 -1.8984 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 2.4872 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 2.0212 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 3.0035 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 1.6343 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 0.6024 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 4.2283 5.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 0.5479 6.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 0.9599 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 0.8957 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -1.3337 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 -0.9838 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -1.2817 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -2.6131 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -1.9830 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -0.3458 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -2.9390 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2034 -1.6972 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4754 -1.0764 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 0.0550 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7343 -0.7451 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1348 -1.2447 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8722 -2.9188 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0581 -3.5341 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5212 -3.5362 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6756 -4.3019 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8074 -2.3735 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8072 -1.0514 -3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3435 -1.9174 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0105 -2.3175 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6680 0.4356 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2947 0.0395 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7220 -1.0519 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1237 0.6687 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1414 -0.6025 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6702 -1.7693 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3489 -0.1581 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9010 0.1659 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2745 1.9209 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8619 1.5186 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5227 2.6271 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0941 2.2686 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9484 4.1013 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3792 4.7178 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6005 3.8452 0.2939 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 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 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 2 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 0 21 83 1 0 22 84 1 6 23 85 1 0 23 86 1 0 27 87 1 0 28 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 M END