HMDB0297319 RDKit 3D DG(a-13:0/PGE2/0:0) 106106 0 0 0 0 0 0 0 0999 V2000 -12.6753 -1.0164 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2095 0.3626 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3228 1.4666 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9597 1.4752 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1804 2.6469 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8114 2.7402 0.6436 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1228 3.8330 0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0719 1.4616 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0803 1.0364 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2833 -0.1767 0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2919 -1.0384 2.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0505 -1.1116 2.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8294 -2.3965 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8444 -2.4256 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0312 -3.3838 -0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -1.0397 -0.2902 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3334 -1.2619 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 -1.8804 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 -1.3779 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -0.1201 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.9896 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.6671 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.3289 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -0.0871 1.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 0.4091 -0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 0.0020 -0.8214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7429 -1.1458 -1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.7902 -2.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.2425 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 1.2233 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.6269 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -0.2346 -3.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 0.9116 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 -0.2401 -2.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 -1.5128 -2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 -1.3733 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4544 -1.1324 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7279 -0.9635 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2005 -0.8115 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7626 0.3510 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2258 0.5897 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0367 -0.6137 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6822 1.2372 1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4112 0.5600 3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5192 -1.7427 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4092 -1.1576 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8384 -1.2751 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4694 0.4632 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1623 0.4446 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8200 2.4247 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2110 1.4534 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4470 0.5321 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0649 1.5555 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7253 3.5938 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0687 2.5169 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9365 2.8651 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0350 4.5702 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3680 0.8949 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 1.6645 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 0.1519 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0167 -0.5926 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -1.0094 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 -3.1456 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8486 -2.5860 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4239 -0.7273 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -0.3199 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6804 -1.9586 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -2.8438 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4852 -1.9296 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 0.2311 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.3980 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 1.4473 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.7990 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 -0.1590 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 1.5310 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -0.3042 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -1.6322 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -1.9360 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -0.0847 -2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 1.4992 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 2.1096 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 1.7867 -3.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 1.1568 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9097 0.0351 -3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 -0.3959 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2490 -2.3068 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 -1.8722 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -0.5771 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6971 -2.3148 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9896 -1.9703 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6849 -0.2008 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 -1.8219 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1850 -0.0510 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6718 -1.7836 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3338 -0.7570 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5465 0.3221 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2408 1.2688 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4673 1.3667 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0107 -0.3076 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4725 -1.0955 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0919 -1.3841 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2590 2.2897 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7977 1.4382 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4631 -0.5327 3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4290 0.8505 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1439 0.8835 3.8900 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 26 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 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 16 10 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 1 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 6 11 61 1 1 12 62 1 0 13 63 1 0 13 64 1 0 16 65 1 6 17 66 1 0 17 67 1 0 18 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 26 76 1 1 27 77 1 0 27 78 1 0 28 79 1 0 29 80 1 0 29 81 1 0 33 82 1 0 33 83 1 0 34 84 1 0 34 85 1 0 35 86 1 0 35 87 1 0 36 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 42 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 M END