HMDB0263818 RDKit 3D PA(PGJ2/18:1(9Z)) 121121 0 0 0 0 0 0 0 0999 V2000 12.8125 1.7081 5.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0531 0.5626 4.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6807 0.9389 3.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9358 -0.2530 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5590 0.1143 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8161 -1.0673 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0841 -2.3050 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6114 -2.3415 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 -1.4205 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9712 -0.5009 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7326 -0.3550 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3512 -0.6794 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 0.1079 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 1.5731 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0421 2.2393 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 1.7168 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 2.4013 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 1.7502 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 2.3738 -1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5975 0.5785 -1.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -0.2508 -2.6241 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5099 -1.5965 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -1.6177 -1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -1.2782 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -0.9739 -2.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -1.2669 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -1.1037 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -1.0910 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 0.0044 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 0.8510 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 0.7827 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0863 0.5767 -1.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7454 0.5338 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8094 -0.7043 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1932 -1.5721 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6605 -2.6618 -1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3829 -0.8169 -0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8388 -0.9025 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4149 -1.1468 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9168 -1.2022 1.0322 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2933 -2.2548 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3707 -1.5981 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9395 -0.6334 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5783 0.7001 3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2416 1.7814 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9399 3.0352 3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.3456 -4.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 0.9689 -4.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.0302 -6.0503 P 0 0 0 0 0 5 0 0 0 0 0 0 2.5219 2.4370 -6.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 0.1335 -5.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 0.3126 -7.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5218 1.7334 6.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7979 1.6395 6.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8562 2.6659 5.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1325 0.3158 4.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4476 -0.3219 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6183 1.2401 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3642 1.7380 3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2786 -1.1010 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0164 -0.5269 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2617 0.9600 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5376 0.4951 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9259 -1.3176 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6305 -0.7792 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5277 -3.1473 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4024 -2.6399 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 -2.3003 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2180 -3.3889 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9681 -1.4585 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4751 0.1170 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 0.7886 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4971 -0.7663 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2571 -0.5811 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -1.7538 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -0.2555 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -0.1405 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 2.0072 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 1.7259 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 3.3237 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 2.0581 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 1.8164 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 0.6118 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 2.1550 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 3.4659 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 0.2945 -2.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -2.2676 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.1147 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 -2.2918 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.5448 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 -1.8765 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -0.1324 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 -1.3436 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -2.0304 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 0.1196 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9171 1.6748 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 1.8503 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2991 0.1819 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 1.3668 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0986 1.3991 -2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1987 -1.1276 -3.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7343 -1.1424 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5110 -0.7470 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7800 -1.2947 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4026 -0.2992 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1140 -3.0918 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4983 -1.6368 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0726 -2.6531 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3886 -0.9994 4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8581 -0.5524 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6809 0.6284 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2757 1.0749 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5533 1.4662 5.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1456 1.9414 4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5333 2.8671 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2020 3.8101 3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6312 3.3388 4.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -0.7304 -3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -1.0170 -4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 0.6716 -5.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -0.4431 -6.7285 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 1 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 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 21 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 37 32 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 21 86 1 6 22 87 1 0 22 88 1 0 26 89 1 0 26 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 1 33100 1 0 34101 1 0 37102 1 1 38103 1 0 39104 1 0 40105 1 6 41106 1 0 42107 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 46117 1 0 47118 1 0 47119 1 0 51120 1 0 52121 1 0 M END