HMDB0264018 RDKit 3D PA(PGE2/18:2(9Z,12Z)) 122122 0 0 0 0 0 0 0 0999 V2000 -13.9339 -0.1411 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0528 -0.3611 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4086 -1.7584 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4294 -2.6120 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1192 -2.8106 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3582 -3.7767 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2534 -3.6038 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3714 -2.4475 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7118 -1.1909 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0354 -0.5922 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7817 -1.1477 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 -0.1815 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 -0.6497 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 -1.9289 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -2.2693 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 -1.1507 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4015 -0.9953 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 0.0782 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 0.3730 -2.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 0.8534 -0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 1.8703 -0.5866 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6070 1.6111 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 2.7271 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 2.9839 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 2.1106 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 4.2095 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 4.1507 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 3.2851 -2.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 3.7188 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7661 3.0203 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 1.6276 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6607 0.7124 -1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0970 0.7907 -2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 0.1910 -3.6263 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 1.8039 -2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8707 1.6393 -1.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3424 2.9122 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8153 1.1498 -0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1976 0.0061 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3793 -0.5685 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5939 -1.7273 1.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4469 -2.0730 2.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0363 -2.9547 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3075 -2.7407 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4942 -2.4350 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9967 -3.4529 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1263 -3.9307 2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 3.2061 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 3.1186 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 4.6053 2.1684 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.2544 4.3479 3.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 5.3496 2.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 5.5686 1.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3040 0.7094 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7482 -0.9695 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9959 0.2376 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8320 0.2052 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0070 0.1597 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6405 -2.2907 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3961 -1.8337 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1852 -2.1654 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8778 -3.6102 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5928 -1.9124 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2627 -3.3768 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8825 -4.7683 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8778 -4.5079 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 -2.2377 -2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2991 -2.7538 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6018 -0.6161 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4250 0.3676 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9694 -1.1327 1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5698 -2.1794 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5908 0.1600 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9263 0.7539 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 -0.7344 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6105 0.1608 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 -2.0049 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5339 -2.7478 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 -3.1833 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 -2.3668 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.5523 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -0.2368 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -1.9587 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 -0.8086 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 1.9941 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.6543 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7067 1.5263 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 4.7066 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 4.9413 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 3.8142 -3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 5.1989 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 3.5082 -4.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 2.2223 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 4.7619 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 3.4521 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 1.1684 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 1.5262 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 -0.3102 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9119 1.6259 -3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7801 2.8150 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7340 1.0012 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3325 3.0418 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 1.9461 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3982 -0.4104 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1808 -0.2162 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3766 -1.4382 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9036 -2.6588 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2269 -3.1949 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0080 -3.8157 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4736 -3.6446 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1071 -1.8916 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3213 -2.1439 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3105 -1.4946 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9067 -2.9842 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4938 -4.3250 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7511 -4.1776 3.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6909 -4.9279 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3552 -3.2735 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 3.5698 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4761 3.9690 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 4.7213 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 5.4161 1.0463 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 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 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 21 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 38 32 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 21 85 1 6 22 86 1 0 22 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 1 35 99 1 0 35100 1 0 36101 1 6 37102 1 0 38103 1 1 39104 1 0 40105 1 0 41106 1 1 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 52121 1 0 53122 1 0 M END