HMDB0295167 RDKit 3D DG(14:0/PGE1/0:0) 111111 0 0 0 0 0 0 0 0999 V2000 13.2876 1.2166 2.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5390 2.4138 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1284 2.8886 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0909 1.8374 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6885 1.3565 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8287 2.4891 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4623 1.9696 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7357 1.3785 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 0.8957 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -0.1499 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1647 -0.6684 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 0.4120 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -0.2177 -2.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -0.8153 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 -0.1497 -1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -2.0238 -1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -2.6872 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -3.0816 -0.1689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4556 -4.1621 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -3.6445 -2.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -2.0239 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -1.7594 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -2.5346 1.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 -0.6391 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.4851 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -1.7206 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7554 -2.0118 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -3.2126 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -3.3346 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9662 -2.4645 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9841 -2.9757 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9023 -3.7396 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5870 -2.3442 3.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2013 -0.9500 2.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1188 -0.4624 3.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8233 -1.0454 1.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7405 -0.0869 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6301 -0.3819 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5308 0.6446 -1.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8368 0.3068 -0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1775 2.0009 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9674 3.1321 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4415 3.0171 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1560 4.2394 -1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6296 4.0844 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9245 1.4327 3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9051 0.6976 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 0.4618 3.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4561 2.2171 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6752 3.2304 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5506 3.7567 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1901 3.1293 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7536 0.9809 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4597 2.3295 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1942 0.9414 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7165 0.5608 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2522 2.9298 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7175 3.2773 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8366 2.7360 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6346 1.1720 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2848 0.4647 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6460 2.1268 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 0.4743 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 1.7839 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9728 0.2584 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1440 -0.9869 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -1.1195 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 -1.5132 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 1.1517 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 0.8953 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 -0.9837 -3.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 0.5384 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.0994 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -3.5854 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -3.6004 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 -4.9451 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -4.6420 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -3.8156 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 0.3489 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 -0.6748 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 0.3570 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8902 -0.2891 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 -2.6146 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -1.5248 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -2.2772 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -1.0945 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -4.0658 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 -3.5562 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 -4.4330 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -3.2785 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 -2.6546 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7782 -2.8867 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5189 -2.3260 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0836 -0.3014 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3730 -0.6206 4.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 -0.7002 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6323 0.9760 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 -1.4127 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3930 0.5931 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1881 -0.3404 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3894 1.9917 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0814 2.1699 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6144 4.0598 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7308 3.2478 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6788 2.9328 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8435 2.1397 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9252 4.2113 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7500 5.1747 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0767 5.0330 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8161 3.2741 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1064 3.7750 -2.1886 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 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 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 36 30 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 17 73 1 0 17 74 1 0 18 75 1 1 19 76 1 0 19 77 1 0 20 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 6 33 92 1 0 33 93 1 0 34 94 1 6 35 95 1 0 36 96 1 1 37 97 1 0 38 98 1 0 39 99 1 6 40100 1 0 41101 1 0 41102 1 0 42103 1 0 42104 1 0 43105 1 0 43106 1 0 44107 1 0 44108 1 0 45109 1 0 45110 1 0 45111 1 0 M END