HMDB0268375 RDKit 3D PA(PGE2/i-22:0) 138138 0 0 0 0 0 0 0 0999 V2000 -14.5613 3.0439 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8179 3.2459 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1584 2.3607 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2264 2.2889 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8846 1.6730 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0320 0.2293 -0.6833 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.7329 -0.1193 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7808 -0.5715 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5693 -0.0858 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3131 -0.9209 -0.9873 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6284 -2.3980 -1.0269 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4377 -3.0869 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9004 -2.7333 -2.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1948 -1.7005 -3.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0322 -1.6347 -4.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6576 -0.6526 -2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1720 -0.6788 -2.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4664 0.2614 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -0.0860 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 -1.4723 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 -1.8502 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 -1.5940 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -2.0651 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -2.7309 -3.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 -1.8627 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -2.4163 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -2.1098 -0.3445 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 -2.7614 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 -2.0718 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -2.5598 2.7206 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5119 -3.0252 2.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -3.7180 3.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -1.1677 3.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -0.7489 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 -0.2830 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.1570 -0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 1.1207 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 1.1959 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 0.2526 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 0.5010 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 1.8514 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 2.1902 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 1.1369 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 0.9561 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 2.1573 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5722 1.9424 3.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5572 0.9793 4.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9788 1.0966 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5870 1.0297 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4860 -0.2372 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3486 -0.1180 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9650 0.9959 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5614 0.8626 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3613 -0.3785 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2765 -0.4437 -2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0821 0.7003 -3.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0503 -1.7537 -3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2159 2.0057 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6735 3.3432 2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7873 3.7460 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6595 3.1449 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9553 4.3354 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1327 2.7763 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4880 1.3598 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7371 1.7299 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0677 3.3549 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3728 1.7223 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2123 2.2268 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6677 -0.1798 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5822 -1.0967 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9161 -1.6401 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4633 0.9839 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7135 -0.6839 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3615 -2.7459 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6280 -4.0557 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5551 -3.7694 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9687 -2.6883 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0405 0.3282 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8757 -0.3859 -3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8515 -1.7362 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6732 1.3421 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 0.6954 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 -1.6212 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 -2.2499 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -2.9246 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -1.2906 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -0.4766 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -2.0667 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 -3.5113 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -2.0730 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.6229 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -2.7121 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -3.7987 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -3.3875 4.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -0.5240 3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 1.5274 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 1.7471 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 2.2195 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 0.8205 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 0.3864 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.8216 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 0.4537 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -0.3060 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 1.8705 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 2.6493 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 3.2099 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 2.1695 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7879 1.4223 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6029 0.1765 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 0.1242 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 0.5879 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4180 2.9728 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0059 2.5529 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5867 1.8632 4.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 2.9697 4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 -0.0974 3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 0.9074 5.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4700 0.2674 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3634 2.0724 4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7061 1.2118 2.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2728 1.9227 1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8766 -1.0513 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4962 -0.5333 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4136 0.0113 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3201 -1.1176 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7103 1.0798 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 1.9760 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9182 0.7537 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3126 1.7398 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3824 -1.3164 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3109 -0.3047 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3513 -0.3891 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0134 0.8977 -4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8030 1.6547 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2760 0.4284 -4.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1436 -1.6057 -4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9455 -1.9168 -4.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8898 -2.5675 -2.8789 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 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 27 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 16 10 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 6 7 70 1 0 8 71 1 0 9 72 1 0 10 73 1 1 11 74 1 1 12 75 1 0 13 76 1 0 13 77 1 0 16 78 1 6 17 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 88 1 0 26 89 1 0 26 90 1 0 27 91 1 6 28 92 1 0 28 93 1 0 32 94 1 0 33 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 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 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 55132 1 0 56133 1 0 56134 1 0 56135 1 0 57136 1 0 57137 1 0 57138 1 0 M END