HMDB0267662 RDKit 3D PA(TXB2/i-15:0) 120120 0 0 0 0 0 0 0 0999 V2000 -13.4315 4.6521 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1969 5.5210 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0429 4.7359 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8884 3.4986 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7255 2.6935 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5641 1.4570 -0.1748 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7030 0.6516 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3735 0.6834 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1072 0.1904 1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.5981 1.6907 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9579 -1.2227 2.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0114 -2.1356 2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9655 -2.7975 4.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9403 -3.1710 1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 -2.9754 1.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5986 -3.2825 1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 -1.5474 0.5655 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1951 -1.4402 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -0.1328 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 0.0544 -1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -0.9827 -2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 -1.3560 -3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -1.8882 -3.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -1.0158 -2.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 0.0430 -1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 -1.4001 -2.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -0.7110 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -1.6038 -1.2189 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5061 -2.9153 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -3.8672 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8301 -5.2941 0.1228 P 0 0 0 0 0 5 0 0 0 0 0 0 0.9107 -5.8695 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -6.4142 0.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -4.8848 1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -0.9832 -0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -0.7184 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -1.0886 -2.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 -0.0584 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -0.9277 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 -2.1199 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6201 -2.1318 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 -1.4977 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2015 -0.0727 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0324 0.8537 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8016 0.4880 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5570 1.4980 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9547 2.8879 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3931 3.0145 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3112 2.6748 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0444 3.6335 2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7392 2.8487 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2997 5.3529 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5028 4.0187 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5504 4.0270 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9769 5.7231 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3443 6.4249 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3164 4.4423 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0877 5.3038 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6036 3.7392 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8180 2.9333 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8335 3.3166 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0078 2.4399 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4614 1.7912 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8302 0.2992 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6335 0.4997 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8233 0.3619 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 0.1188 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9772 -1.5765 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 -3.5899 4.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8211 -3.1644 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9223 -4.2162 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5523 -3.6469 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 -2.5670 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -1.4462 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -2.3207 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 -1.5546 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 0.7400 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4002 1.1160 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5137 -0.6103 -3.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1990 -1.9283 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -2.0073 -4.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -0.4264 -4.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -2.8757 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -2.1874 -4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.2892 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 -0.6312 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -1.7702 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -2.7696 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -3.3468 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -6.9485 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -4.4940 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 0.5092 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 0.7564 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -1.3348 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 -0.3376 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 -2.9000 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4435 -2.6552 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 -3.2808 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 -1.9521 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6516 -1.9540 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3773 -1.9720 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6024 0.3383 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2745 0.0784 -2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9986 1.1027 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5464 1.8408 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4206 -0.4868 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8780 0.3811 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5036 1.4722 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1827 1.2264 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3146 3.2722 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8044 3.5941 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 2.4236 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5468 4.0914 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1485 1.6397 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1482 3.2739 3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7961 4.6237 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9507 3.6984 3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4282 2.7038 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8655 2.1300 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8109 3.8816 0.7998 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 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 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 28 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 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 49 51 1 0 17 10 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 6 7 64 1 0 8 65 1 0 9 66 1 0 10 67 1 1 12 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 6 16 73 1 0 17 74 1 6 18 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 23 83 1 0 23 84 1 0 27 85 1 0 27 86 1 0 28 87 1 6 29 88 1 0 29 89 1 0 33 90 1 0 34 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 45106 1 0 45107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 48112 1 0 48113 1 0 49114 1 0 50115 1 0 50116 1 0 50117 1 0 51118 1 0 51119 1 0 51120 1 0 M END