HMDB0268169 RDKit 3D PA(PGD2/i-20:0) 132132 0 0 0 0 0 0 0 0999 V2000 -14.3042 3.3355 -4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0677 2.0906 -4.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3082 1.4449 -2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2806 2.4593 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6055 1.9715 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1701 1.5832 -0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9512 0.5494 -1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6712 1.1570 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5585 -0.0901 1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0644 -0.5051 2.3808 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1066 -1.3949 2.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2050 -1.0292 3.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5413 -2.7624 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0686 -2.4724 3.3143 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9081 -1.9497 4.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8340 -1.3612 2.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6599 -0.5268 2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4112 -1.2940 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3273 -0.9663 2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.2429 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 1.1517 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7938 0.4745 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.0309 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 0.4022 -0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 -0.8136 0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 -1.2401 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -2.2055 -0.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1087 -3.2709 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -2.5730 1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -3.6389 2.8041 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2421 -4.4025 3.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -2.7270 3.9122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -4.7231 2.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -1.5901 0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -1.8176 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -2.5906 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -1.1727 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -1.3923 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -0.9861 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -1.4910 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6374 -1.1454 -2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9961 -1.6614 -2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 -1.3931 -1.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 0.0725 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4703 0.2009 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8424 1.6180 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3867 2.2873 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6034 1.6194 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7748 1.5914 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2078 2.9537 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3066 3.1876 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6774 2.7387 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9967 1.3069 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6266 0.4794 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5494 1.1185 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2219 3.1583 -4.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6991 4.1635 -3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5321 3.5953 -5.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0966 1.3270 -4.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0611 2.3661 -3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8127 0.5224 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2696 1.2407 -3.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7465 3.3834 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3222 2.8118 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7395 2.7615 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1467 1.0804 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5829 2.4835 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6215 -0.1671 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3865 1.9430 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8401 -0.8828 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9095 0.4007 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7612 -3.3456 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9202 -3.2488 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4096 -3.3303 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6411 -1.2763 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 -1.7564 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6357 0.4797 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9215 -0.4033 3.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 -2.2412 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -1.5979 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 0.8652 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 -0.1037 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 1.5301 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 2.0538 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9999 1.1367 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 -0.4294 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 -1.6402 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -0.3034 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 -2.7669 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -3.8487 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -3.9037 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -2.2117 4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 -5.5711 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -1.4739 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.0446 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -2.4982 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -0.9373 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 0.1422 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -1.3483 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -1.0493 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -2.6049 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -1.4467 -3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 -0.0133 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 -1.3856 -3.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9507 -2.7992 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 -2.0135 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0240 -1.7654 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6844 0.5257 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 0.5574 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3223 -0.4297 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1698 -0.2407 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 2.1656 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5029 1.7645 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 2.2617 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5802 3.3611 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3975 0.5849 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9078 2.1794 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2971 1.1453 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4979 0.8603 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4159 3.4810 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3156 3.5744 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3157 4.3336 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9546 2.8614 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2949 3.0936 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1894 3.2974 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6533 0.7814 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0432 -0.5332 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5560 0.3844 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1840 0.8418 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7025 0.0318 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9852 1.5208 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9332 1.6782 -1.2690 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 2 0 11 13 1 0 13 14 1 0 14 15 1 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 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 27 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 16 10 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 6 7 68 1 0 8 69 1 0 9 70 1 0 10 71 1 1 13 72 1 0 13 73 1 0 14 74 1 6 15 75 1 0 16 76 1 6 17 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 26 87 1 0 26 88 1 0 27 89 1 6 28 90 1 0 28 91 1 0 32 92 1 0 33 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 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 45110 1 0 45111 1 0 46112 1 0 46113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 53126 1 0 54127 1 0 54128 1 0 54129 1 0 55130 1 0 55131 1 0 55132 1 0 M END