HMDB0295013 RDKit 3D DG(13:0/PGF1alpha/0:0) 110110 0 0 0 0 0 0 0 0999 V2000 12.8891 1.1708 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1082 0.6396 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1994 -0.5559 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 -1.6810 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 -2.9225 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 -3.3272 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -2.8473 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4132 -1.6932 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -0.3834 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 0.7053 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 0.8791 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 1.2639 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 1.4238 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 1.7330 2.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 1.2529 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.4196 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.1440 -0.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8068 1.8317 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 3.1970 -1.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 1.2749 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 0.3199 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.8510 -0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.5671 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 2.0229 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 2.6786 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1287 2.5917 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 1.2736 -1.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 0.5795 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -0.7316 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8938 -1.6675 -1.7074 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8802 -1.9207 -0.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 -2.9672 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -2.9751 -0.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0051 -3.8509 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 -1.5354 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9611 -1.2023 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6283 -0.2545 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0777 0.0491 0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5640 -1.2530 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9770 0.8956 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0995 1.4803 1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2057 0.7628 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1247 0.0168 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7507 0.9660 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8239 0.9565 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 0.7097 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7453 2.2805 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9345 1.4549 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1549 0.3082 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6250 -0.8669 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 -0.2320 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5719 -1.8947 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3843 -1.2581 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8101 -3.2147 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4346 -3.7632 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 -4.4944 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 -3.6106 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0344 -2.6608 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -3.7360 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 -1.9605 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 -1.6042 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0707 -0.0970 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0305 -0.3805 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2267 0.4259 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8093 1.6640 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 -0.0756 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 1.6343 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 0.5796 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 2.2702 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 0.6644 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 2.4346 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 0.0383 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 1.3774 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 1.5939 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 3.4575 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 0.0518 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 0.0412 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1792 2.4901 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 2.3420 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 3.7954 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 2.4659 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0073 3.2269 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 3.1643 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 0.5738 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5902 1.4493 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 0.3167 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 1.1914 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -0.5757 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 -1.3646 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0456 -2.7243 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 -3.8388 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 -2.8198 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5917 -3.2815 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7654 -4.4292 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 -1.5484 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4231 -1.7955 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2185 0.3464 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5608 0.5377 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0676 -1.5762 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2924 1.7730 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2637 0.3485 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6445 2.1974 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5373 2.2789 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7990 1.5093 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8333 0.0599 3.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7600 -0.8476 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0027 -0.3084 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7277 0.4891 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8874 1.9771 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1324 0.9632 -0.2350 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 17 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 35 29 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 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 16 70 1 0 16 71 1 0 17 72 1 6 18 73 1 0 18 74 1 0 19 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 25 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 6 30 89 1 6 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 6 34 94 1 0 35 95 1 1 36 96 1 0 37 97 1 0 38 98 1 6 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 44110 1 0 M END