HMDB0263601 RDKit 3D PA(18:0/PGE2) 126126 0 0 0 0 0 0 0 0999 V2000 17.1604 -2.3697 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0906 -0.9381 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7057 -0.6580 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6490 -0.8969 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3117 -0.5939 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1814 -0.8053 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1076 -2.2293 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9922 -2.4128 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6180 -2.0722 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5405 -2.2923 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -1.9552 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -0.5222 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.0653 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -0.2638 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.4763 2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 0.3205 3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 0.7465 2.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 0.0440 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -1.1317 1.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 0.6560 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -0.0062 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 1.0011 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9755 1.5079 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 2.5533 0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 3.1865 2.0071 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.0589 2.7105 3.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 4.8792 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2993 2.6825 1.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 0.5394 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 1.1768 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 2.1782 -2.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 0.7084 -3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 1.8571 -3.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 2.3695 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 1.2753 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 1.3181 -1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 2.4476 -2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5182 3.0772 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2836 4.2583 -1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0422 4.7936 -2.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3348 4.5623 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6019 3.2609 -0.0555 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8938 2.8090 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6559 2.2413 -0.7189 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3712 1.1328 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6852 -0.1280 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4025 -1.2732 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5859 -0.9659 2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2924 -2.4430 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7219 -2.0047 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6679 -3.1006 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5270 -4.3337 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7826 -4.0897 2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7576 -2.4886 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6485 -3.0564 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2242 -2.7040 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3408 -0.2400 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7913 -0.8370 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6760 0.3936 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5315 -1.3169 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7811 -1.9252 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8054 -0.2087 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2988 0.4746 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1144 -1.2523 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2472 -0.5428 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2565 -0.0927 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0824 -2.5647 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8989 -2.8952 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0097 -3.4693 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1727 -1.7910 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 -0.9894 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 -2.6338 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7127 -1.5597 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5734 -3.2998 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -2.2398 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 -2.6412 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8823 -0.3861 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 0.0980 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -0.7110 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 0.9646 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 0.2095 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -1.3298 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 1.6034 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 0.2619 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -0.7888 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.7842 4.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.8635 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 0.6549 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -0.9255 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -0.2195 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 1.8890 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 1.9007 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 0.7233 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 5.0976 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 3.4566 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 0.4179 -4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.1580 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 2.6833 -4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 1.5247 -4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 2.5938 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 3.3157 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 0.3684 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 0.4428 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 3.2565 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4671 2.0161 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8740 3.4801 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2681 4.9267 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0177 5.3441 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4345 3.2967 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5672 3.2712 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1643 1.8421 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8818 1.2967 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1603 -0.3107 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 -1.6232 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9593 -1.7708 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0653 -3.3564 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0694 -2.6391 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9729 -1.5862 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8854 -1.1721 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7094 -2.6904 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4704 -3.3764 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3004 -5.0566 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5522 -4.8085 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3944 -3.1629 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8464 -3.9018 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2931 -4.9482 2.8791 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 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 1 0 25 26 2 0 25 27 1 0 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 44 38 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 21 89 1 0 21 90 1 0 22 91 1 6 23 92 1 0 23 93 1 0 27 94 1 0 28 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 1 41107 1 0 41108 1 0 42109 1 1 43110 1 0 44111 1 6 45112 1 0 46113 1 0 47114 1 1 48115 1 0 49116 1 0 49117 1 0 50118 1 0 50119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 53126 1 0 M END