HMDB0276469 RDKit 3D PI(PGE2/18:1(11Z)) 145146 0 0 0 0 0 0 0 0999 V2000 17.0783 -0.6702 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2846 -0.6701 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9324 -0.5799 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2236 0.6580 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9757 1.0131 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7686 0.1705 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8880 -1.1122 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0859 -1.4036 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0308 -0.5987 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6904 -1.2895 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1184 -1.6994 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8433 -0.5949 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9013 0.4414 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -0.0149 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.6670 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.1471 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 1.4238 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 1.3168 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 1.3881 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 1.1456 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 1.0495 0.3326 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1243 2.1307 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 2.7760 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 3.8527 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 4.7688 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 3.9483 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 4.0965 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 4.2238 2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 3.8344 2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2521 2.7088 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 1.6280 3.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 0.2388 3.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9855 0.1049 2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 1.0692 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7463 -1.1398 2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -1.9637 1.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5845 -2.7869 0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 -1.2612 -0.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3163 -1.2631 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9260 -0.1540 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1086 -0.2073 -2.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2499 -1.5336 -2.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3120 0.3988 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5568 0.4507 -2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0362 -0.9084 -2.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3518 -0.7578 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7944 -2.1553 -4.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 -1.9008 -0.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3056 -2.5296 -1.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8153 -0.9023 -0.9904 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2939 0.3980 -0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -1.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5225 -0.7812 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -1.8809 -0.3647 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2957 -2.5242 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -3.1356 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 -1.0292 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -0.3519 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 -0.1656 1.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8852 0.7843 1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.8780 2.5223 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4866 -0.6190 3.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -0.8244 3.5307 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4174 -2.0891 3.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3074 0.3348 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0785 -1.0288 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8270 -1.3546 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7677 -1.6168 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9280 0.1716 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4178 -1.5189 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1830 -0.5929 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9322 1.5671 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0306 0.6992 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2382 1.2507 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6689 2.0749 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8529 0.7612 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 -0.0588 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5779 -1.8965 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2477 -2.4006 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8694 0.4017 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 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0 0 -1.9079 3.1023 2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 4.9924 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 3.2334 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 3.7659 3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 5.3328 2.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 4.4670 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3176 2.6991 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 1.8175 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0221 1.7909 4.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 0.0878 4.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8685 -0.9334 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6872 -1.7963 3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 -2.7402 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2970 -2.1503 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8805 -0.2165 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6865 -2.2087 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5471 0.7863 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8223 0.3851 -3.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5120 -1.7368 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0312 1.4510 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5080 -0.1039 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2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 -0.2150 3.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.6973 4.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -2.7589 3.8172 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 2 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 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 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 38 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 0 57 58 1 0 52 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 58 21 1 0 63 32 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 21 98 1 6 22 99 1 0 22100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 1 35112 1 0 35113 1 0 36114 1 1 37115 1 0 38116 1 1 39117 1 0 40118 1 0 41119 1 6 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 47131 1 0 48132 1 1 49133 1 0 50134 1 6 51135 1 0 52136 1 1 56137 1 0 58138 1 0 58139 1 0 59140 1 6 60141 1 0 61142 1 6 62143 1 0 63144 1 1 64145 1 0 M END