HMDB0262942 RDKit 3D PA(13:0/PGE1) 113113 0 0 0 0 0 0 0 0999 V2000 14.4410 0.2788 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1441 0.1036 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5899 0.1571 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2184 1.5029 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7975 1.8345 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 1.1677 -1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6327 -0.2822 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5095 -0.9406 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1202 -0.5499 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 -0.6628 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0588 0.1877 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 -0.0265 2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 0.2434 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 0.1024 3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 0.6448 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 0.8960 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -0.3865 1.7501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2614 -1.3265 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 -0.6526 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -1.5739 -1.9258 P 0 0 0 0 0 5 0 0 0 0 0 0 1.2657 -0.8468 -3.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 -1.7187 -2.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -3.0758 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.1955 1.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -0.4569 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -0.8708 3.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -0.3177 3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3586 -0.2328 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -1.4773 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -1.7632 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -1.8564 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -0.6475 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 -1.0345 -0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0285 -2.1312 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9228 -3.3263 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7420 -1.5337 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7708 -0.0521 1.3259 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8363 0.6200 2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4827 0.1115 -0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6422 -0.0586 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9024 -0.2390 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9851 -0.3996 -1.6353 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1216 -1.0089 -1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3984 0.7809 -2.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9077 1.9605 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0177 2.6279 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7303 3.8264 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9826 3.3800 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6066 -0.0336 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3039 -0.3835 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6766 1.3423 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4867 -0.8536 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4877 0.9723 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2490 -0.7241 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3284 0.0252 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6782 1.6931 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8275 2.2371 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4357 1.8509 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7464 2.9870 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 1.3481 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7865 1.7153 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9182 -0.6271 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5522 -0.6927 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -2.0491 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7304 -0.9912 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8603 0.4478 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 -1.2557 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -1.7411 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -0.4547 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -0.0172 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 1.2546 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 0.6767 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -1.0423 2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 1.2879 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.6409 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4418 -0.7684 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.4445 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -2.2879 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -2.5313 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -3.7561 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 0.6465 3.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -1.1020 3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 0.0223 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 0.6325 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -2.3432 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -1.5867 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -1.0525 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -2.7530 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -2.7821 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -2.0620 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7237 0.1341 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 -0.2698 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 -1.2679 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 -1.8263 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7986 -1.9158 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7742 0.3745 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5711 -0.0429 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 1.0865 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4842 -0.0381 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1657 -0.2818 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6233 -1.1820 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0676 -0.8003 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6124 1.0436 -3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2537 0.4407 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1734 2.7358 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9078 1.7396 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6312 2.0346 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1355 3.0932 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0393 4.5129 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0760 4.3165 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3026 4.1968 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7467 2.5070 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8290 3.1829 -0.0338 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 20 23 1 0 17 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 39 33 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 16 74 1 0 16 75 1 0 17 76 1 1 18 77 1 0 18 78 1 0 22 79 1 0 23 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 6 36 94 1 0 36 95 1 0 37 96 1 6 38 97 1 0 39 98 1 1 40 99 1 0 41100 1 0 42101 1 6 43102 1 0 44103 1 0 44104 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 47109 1 0 47110 1 0 48111 1 0 48112 1 0 48113 1 0 M END