HMDB0288931 RDKit 3D PC(PGE2/DiMe(11,3)) 144145 0 0 0 0 0 0 0 0999 V2000 6.3856 -2.8356 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -3.6245 3.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -3.6885 2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 -2.4453 2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -1.3924 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -0.1695 1.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5602 0.7464 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 0.4659 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 1.6066 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 2.2960 4.1265 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4040 1.5423 5.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8187 1.8549 6.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 1.9980 5.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 3.2803 4.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 3.9420 4.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 3.6092 4.0872 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9137 4.7697 4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 4.6071 6.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 4.7972 7.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 5.2276 6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 4.2425 6.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 3.0131 6.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 3.3729 4.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 4.5928 4.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 2.5192 3.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 3.0731 2.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.0694 1.3747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7431 2.7412 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 1.8001 -0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 2.3925 -2.2083 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.2209 3.8343 -2.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 2.2943 -2.0959 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1682 1.4143 -3.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1574 1.2824 -4.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 0.3983 -5.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 0.8877 -6.2663 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0507 -0.1169 -7.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 2.0763 -7.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 1.1629 -5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 0.9725 1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -0.3223 1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -0.4424 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1638 -1.5567 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5121 -2.7751 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6397 -2.7115 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -3.8609 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -3.8299 -2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4075 -4.8759 -3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 -4.7643 -3.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 -3.5888 -4.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -3.4550 -4.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -3.0551 -3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -1.6442 -2.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -0.6377 -3.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 0.4930 -2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 1.8206 -3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 2.6440 -3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 3.9934 -4.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.2326 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 1.2257 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.1423 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 -1.8434 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 -1.9177 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -2.6835 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3570 -3.4432 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -4.6528 3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3164 -3.1809 4.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -4.3780 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -4.2756 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 -2.0326 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -2.6442 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -1.7212 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 -0.9883 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -0.5109 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 0.4837 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -0.0855 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 2.0951 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 2.4014 4.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 0.4256 5.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.1305 6.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 2.1123 6.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 1.2199 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 3.8946 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 5.6558 4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 5.0327 4.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 4.3089 6.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 4.5953 8.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 6.2084 7.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 5.4949 5.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 3.9542 8.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 4.7652 6.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 2.4977 6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 2.3015 6.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 3.8273 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 3.6157 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 1.6716 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 3.1289 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 3.5485 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0231 0.7799 -3.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 2.2461 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 0.2629 -6.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -0.6361 -5.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -1.1180 -6.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 -0.1699 -8.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 0.2045 -7.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 2.6085 -7.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 2.7222 -6.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 1.7620 -8.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 1.0994 -5.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 0.3613 -4.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 2.1739 -4.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -1.7101 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 -1.5356 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -3.6710 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -2.8573 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 -2.8074 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -1.7289 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4195 -4.8280 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -3.9021 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -4.0388 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -2.8464 -2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -4.8983 -4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -5.9072 -2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -4.8157 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -5.6717 -3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -2.6323 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -3.7454 -5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -4.4201 -4.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -2.7533 -5.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.2142 -3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -3.6721 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 2.3812 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 1.7180 -3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 2.1582 -4.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 2.8280 -3.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 4.6949 -3.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 4.4380 -5.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 3.9089 -4.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 0.8703 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 2.1620 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.5528 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -1.6914 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -1.4870 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -2.9308 -0.9835 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 27 40 1 0 40 41 1 0 41 42 2 0 41 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 56 57 1 0 57 58 1 0 55 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 16 10 1 0 61 53 2 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 6 7 75 1 0 8 76 1 0 9 77 1 0 10 78 1 1 11 79 1 6 12 80 1 0 13 81 1 0 13 82 1 0 16 83 1 6 17 84 1 0 17 85 1 0 18 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 26 94 1 0 26 95 1 0 27 96 1 6 28 97 1 0 28 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 37103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 39111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 56132 1 0 56133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 58138 1 0 60139 1 0 60140 1 0 60141 1 0 62142 1 0 62143 1 0 62144 1 0 M CHG 2 32 -1 36 1 M END