HMDB0262773 RDKit 3D PA(PGD2/12:0) 108108 0 0 0 0 0 0 0 0999 V2000 14.9046 2.4085 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0753 0.9417 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8609 0.1131 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6652 0.5194 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 -0.3528 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2885 0.0696 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1082 -0.7991 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 -0.7344 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2886 0.6349 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 1.2443 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 0.4496 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 1.1273 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.2299 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 0.5588 -0.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.1848 -0.8105 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3213 1.5004 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 0.2722 0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 0.1408 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 1.1917 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -1.2201 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -1.8944 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -1.0522 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -0.8964 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7603 -1.3023 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -1.9614 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8213 -1.2071 0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7071 -1.0840 1.7870 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3908 -1.9780 2.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5162 0.3186 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6384 1.0108 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 2.0662 1.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 0.1914 0.1452 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6337 0.6315 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4084 1.6849 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4780 2.2253 -1.3301 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1036 2.2026 -2.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8156 1.6141 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7777 0.1508 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1590 -0.4919 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7361 -0.4324 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1019 -1.0984 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 0.3958 -2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -0.8640 -1.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -1.6977 -3.0470 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0958 -1.0922 -3.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -1.6574 -4.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -3.3130 -2.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6951 2.9253 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9525 2.8373 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1628 2.6942 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3544 0.8090 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9002 0.5746 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6302 0.1344 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0593 -0.9521 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3818 1.5733 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9141 0.3464 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2896 -0.2258 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7095 -1.4215 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5511 -0.0921 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0561 1.1470 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2703 -0.6702 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4557 -1.8601 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5234 -1.0750 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -1.4811 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9442 0.5115 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1753 1.2791 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 2.2310 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 1.4416 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.3854 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.6171 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 2.1498 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 2.2065 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 2.0186 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -1.0785 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -1.7726 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -1.9750 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8055 -2.9329 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -1.3189 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -0.0187 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.4118 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 -1.1303 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -2.8977 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -2.3510 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2894 -1.7836 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7772 -1.2066 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -2.7849 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5009 0.8235 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0976 0.3218 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 0.3169 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8434 0.1558 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2022 2.1777 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5732 3.3303 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2632 2.7057 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3378 1.7913 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4666 2.0988 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0367 -0.4157 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4960 0.0974 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8603 -0.0115 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0395 -1.5534 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8604 0.5657 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1031 -1.0830 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2705 -1.6032 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9102 -0.3333 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2082 -1.8806 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 0.9814 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 0.2470 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -2.2451 -3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -3.6448 -1.9443 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 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 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 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 15 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 32 26 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 15 71 1 6 16 72 1 0 16 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 23 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 6 27 85 1 6 28 86 1 0 29 87 1 0 29 88 1 0 32 89 1 6 33 90 1 0 34 91 1 0 35 92 1 1 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 41104 1 0 42105 1 0 42106 1 0 46107 1 0 47108 1 0 M END