HMDB0299401 RDKit 3D DG(PGD2/i-17:0/0:0) 118118 0 0 0 0 0 0 0 0999 V2000 15.6926 -0.9206 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1734 -0.9140 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5414 -1.1267 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8913 -0.0825 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4778 1.3144 2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0283 1.6276 1.9865 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5072 1.2585 3.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2623 1.0957 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9502 1.3411 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2092 0.7914 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0068 -0.0913 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8344 0.2625 -2.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6644 -1.4957 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -1.4857 0.0801 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6624 -2.4622 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 -0.0927 0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8625 0.1955 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6676 -0.5098 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 0.1405 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 1.6000 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 2.2126 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 1.9071 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 0.5381 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -0.0299 0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -0.2070 -1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 -1.5286 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.6167 -1.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1687 -3.0135 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -3.4139 -2.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -0.7551 -1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 0.3299 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 0.4356 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 1.2533 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 2.3501 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 1.9753 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 1.2881 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2398 0.9572 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5739 0.2998 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5246 1.1963 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8901 0.5007 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8432 1.3772 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1833 0.7034 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8274 0.4202 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1808 -0.2511 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0753 -1.5784 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4673 -2.1689 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9822 -2.3620 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3604 -1.2513 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0233 -1.6875 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9732 0.1134 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1620 -1.0409 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8959 -1.7816 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8207 -0.0039 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4964 -1.3893 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0304 -2.0904 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4179 -0.3958 3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9960 -0.1577 2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9013 1.9139 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0116 1.7875 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9478 2.7609 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7148 0.6760 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6802 0.5005 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4413 1.9370 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7407 1.6031 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2871 -2.0317 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5983 -2.0144 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -1.7157 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 -2.9362 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 0.1579 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -0.0975 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 1.2760 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5619 -1.5991 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -0.4468 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 1.8446 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 2.1761 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 3.3528 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 1.9088 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 2.3874 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 2.5486 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -1.8461 -2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -2.1885 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 -1.3554 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -3.0480 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -3.7257 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -4.1180 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 1.7116 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 0.7427 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 2.9512 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 3.0728 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 2.9497 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 1.4341 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 1.8739 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 0.3177 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 0.2515 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 1.8538 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4482 -0.6404 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 0.0100 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6364 2.1947 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1332 1.2878 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7759 -0.4528 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2316 0.2676 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4802 1.5548 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9408 2.3900 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9896 -0.2641 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8246 1.3754 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0236 1.4181 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1790 -0.1155 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5191 -0.4736 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8747 0.4552 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3663 -2.1970 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7015 -1.3633 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4026 -3.1425 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5063 -3.3425 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1441 -2.3874 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6965 -1.5822 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2975 -1.8113 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8542 -0.9394 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6741 -0.3483 -0.5193 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 2 0 11 13 1 0 13 14 1 0 14 15 1 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 27 30 1 0 30 31 1 0 31 32 2 0 31 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 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 16 10 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 1 7 61 1 0 8 62 1 0 9 63 1 0 10 64 1 6 13 65 1 0 13 66 1 0 14 67 1 1 15 68 1 0 16 69 1 1 17 70 1 0 17 71 1 0 18 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 0 26 81 1 0 27 82 1 1 28 83 1 0 28 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 48118 1 0 M END