HMDB0298775 RDKit 3D DG(i-14:0/0:0/PGE2) 109109 0 0 0 0 0 0 0 0999 V2000 -11.1238 1.9520 4.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7951 1.4431 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1013 0.0082 2.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0075 -0.8528 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7018 -0.9988 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2034 0.2162 0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1835 0.5810 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9086 -0.0785 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8029 -0.3566 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -0.6627 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1471 -2.1090 -0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6114 -2.2370 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -2.4401 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 -1.6768 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -1.9175 -3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3877 -0.6353 -2.0276 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1923 0.7503 -2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 0.8664 -3.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 1.4540 -4.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 2.1296 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 1.6046 -4.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 0.1923 -4.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 0.0653 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -0.9192 -2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 1.1125 -2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 0.9832 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 2.2356 -0.4786 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7969 2.2253 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 2.3406 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 1.3171 1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 0.9419 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4227 1.5746 0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -0.1980 2.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -0.4945 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 -0.8776 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -1.2090 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 -2.3481 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2757 -2.6811 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -1.7958 1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3179 -0.3942 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4413 0.3833 1.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8239 -0.0032 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 0.1547 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3156 1.6070 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7773 -0.7252 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7583 2.9804 4.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5635 1.3158 4.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2047 1.8784 4.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3058 2.0741 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6912 1.7017 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4029 -0.4457 3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1576 -0.1091 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4484 -1.8904 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7843 -0.4632 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9100 -1.3420 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7522 -1.8382 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0135 1.0675 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2193 -0.1706 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9412 -0.0513 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9045 -0.3517 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -0.0593 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -2.7733 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3574 -2.2544 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 -2.3177 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -3.5356 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 -0.9625 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.3207 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 1.3085 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 0.3899 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 1.4608 -5.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 3.2442 -4.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 2.0457 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 2.2343 -4.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 1.8431 -5.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 0.0176 -4.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -0.5510 -4.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 0.0487 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 0.9290 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 3.0920 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 1.3717 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 3.3441 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 2.4675 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -1.1247 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 0.0167 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 0.4356 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.2704 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -1.7177 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -0.0480 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -0.2999 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 -1.5840 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -3.2729 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -2.2154 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 -3.7342 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5457 -2.8859 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9856 -1.8030 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2649 -2.3214 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2382 -0.2296 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3877 0.1066 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 0.4516 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2956 1.4429 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0828 -1.0453 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4952 0.6301 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4857 -0.1074 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 1.7501 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1853 1.7661 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3826 2.3216 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5731 -1.0603 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0123 -0.1470 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2855 -1.6017 -0.3430 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 27 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 42 43 1 0 43 44 1 0 43 45 1 0 16 10 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 1 7 58 1 0 8 59 1 0 9 60 1 0 10 61 1 1 11 62 1 1 12 63 1 0 13 64 1 0 13 65 1 0 16 66 1 6 17 67 1 0 17 68 1 0 18 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 26 77 1 0 26 78 1 0 27 79 1 6 28 80 1 0 29 81 1 0 29 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 42101 1 0 42102 1 0 43103 1 0 44104 1 0 44105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 M END