HMDB0263291 RDKit 3D PA(PGE2/16:0) 120120 0 0 0 0 0 0 0 0999 V2000 15.4302 2.9251 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4457 2.1352 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8973 0.7313 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2878 -0.3268 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8717 -0.7255 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8998 0.3327 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4458 -0.1946 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0485 -0.7098 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6841 -1.2523 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 -0.4234 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2576 0.3942 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9205 1.0633 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 0.2736 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -0.7089 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -0.2015 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 0.8361 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 2.0422 1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 0.3862 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 1.1397 0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7572 0.6927 1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -0.6755 1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -1.3213 2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -0.6182 3.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -2.7257 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -3.2984 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 -2.7771 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -1.3701 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -0.4524 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 -0.7938 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -0.4908 -1.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3094 -0.8337 -2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 -0.3801 -3.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3562 -1.8171 -2.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7528 -2.4302 -1.4808 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7939 -3.4191 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5740 -1.3225 -0.4855 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7818 -0.4941 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9454 -0.6710 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1149 0.2463 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0540 0.0358 -1.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7208 -0.0326 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8857 0.8809 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4374 2.3163 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6094 3.2584 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1122 4.6901 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 0.9699 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.3806 -0.9526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -0.5756 -2.5593 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.2832 -1.8480 -3.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 0.7488 -3.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -0.6769 -2.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3546 2.4870 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0836 3.9749 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4269 2.8294 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4814 2.3846 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6002 2.6247 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0135 0.7451 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8952 0.4743 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5092 -0.1056 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9586 -1.2626 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7420 -1.6522 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6891 -1.1466 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0185 0.7859 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9046 1.1135 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3842 -1.0609 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8009 0.5685 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 0.0737 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7331 -1.5930 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 -1.9092 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 -2.0943 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5478 -1.0126 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4924 0.3024 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 1.3243 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 -0.0801 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 1.7769 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 1.7888 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 0.9742 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -0.3169 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -0.9693 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 -1.6985 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -1.0518 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7459 0.1352 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 2.2263 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 0.8948 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 1.2932 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -3.3125 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -3.0082 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -4.4202 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 -3.0797 3.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7248 -3.3464 2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -3.1243 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2485 -1.0147 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 0.5846 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -1.7615 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3989 -0.0482 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7171 0.5693 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9094 -2.5648 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2094 -1.3429 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7203 -2.9259 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 -4.2837 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -1.7498 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7173 0.3613 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0923 -1.4850 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7188 1.2825 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0035 0.6870 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9821 -0.0047 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1116 -1.0911 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3593 0.7090 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6546 0.6707 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6341 2.4393 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0582 2.6391 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3497 3.1499 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0063 3.0527 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9888 4.6705 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3252 5.1775 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4621 5.2821 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.5568 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 1.3164 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 0.7263 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -1.2867 -3.2521 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 19 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 36 30 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 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 19 83 1 1 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 6 33 97 1 0 33 98 1 0 34 99 1 6 35100 1 0 36101 1 1 37102 1 0 38103 1 0 39104 1 1 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 50119 1 0 51120 1 0 M END