HMDB0268383 RDKit 3D PA(PGJ2/i-22:0) 135135 0 0 0 0 0 0 0 0999 V2000 13.7374 0.2082 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4235 0.9624 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4650 2.1153 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7201 1.9538 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8509 1.2310 2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5648 -0.2204 2.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6678 -1.0499 2.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4628 -0.5733 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3662 -1.7488 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 -2.1055 -0.1258 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8391 -2.5571 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1299 -1.8438 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9959 -3.9928 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2443 -4.4439 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5034 -3.3400 0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1110 -3.2946 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 -2.1306 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -1.1947 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -1.2397 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 -1.3131 -3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -0.2546 -3.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 -0.0684 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.9720 -2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -0.8341 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -0.5485 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.7461 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2303 0.7941 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 2.0200 2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 2.2425 3.6354 P 0 0 0 0 0 5 0 0 0 0 0 0 4.5507 3.7220 3.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 1.7495 5.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 1.4077 3.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 0.8544 1.6461 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 2.0609 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.9229 0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 2.2477 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 3.6005 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 4.0378 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 3.4352 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 2.0020 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 1.5869 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 1.8872 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 1.4345 -0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9261 2.1204 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1361 1.9528 -2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6284 0.6370 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1852 -0.2698 -2.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6281 -1.5134 -2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1565 -2.6507 -2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3470 -2.6025 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2634 -1.7801 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5753 -1.8422 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7414 -1.3148 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0266 -1.3605 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3742 -2.7753 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9712 -0.4378 1.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6553 -0.8423 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4935 0.7600 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1313 0.1538 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4461 1.4286 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 0.3533 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4827 2.6868 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1932 2.8679 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8737 3.0342 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7856 1.5502 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2397 1.4355 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8341 1.7808 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1044 -0.5011 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8674 -1.5057 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6430 0.1102 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -2.4655 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5492 -1.2456 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6644 -4.5656 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1634 -5.4760 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 -3.4072 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1768 -3.5306 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -4.1951 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -2.0654 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -0.3253 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6757 -0.2024 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -1.9090 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -1.2805 -4.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5019 -2.2951 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -0.4376 -4.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.7328 -3.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -1.4203 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -0.5702 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 1.6190 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1627 0.9405 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 -0.0756 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 0.8436 5.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.8618 4.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 1.3862 2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 2.1995 3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 3.7693 3.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 4.3233 2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 4.1020 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 5.1815 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 4.0129 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 3.6542 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 1.7627 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 1.3303 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 2.1313 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 0.5134 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 1.3300 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 2.9720 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7605 1.4712 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 0.3413 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 1.7744 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7308 3.2260 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9371 2.5474 -3.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9946 2.5291 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4670 0.7186 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8214 0.0948 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5127 -0.4224 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0992 0.2738 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 -1.8890 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3490 -1.2209 -3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3045 -3.1293 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3460 -3.4747 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6011 -3.6577 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2802 -2.3439 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4965 -2.2298 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0404 -0.7441 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3955 -1.2372 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7122 -2.8843 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9405 -1.7940 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5537 -0.2335 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8408 -1.0214 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3504 -3.4042 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4441 -2.7456 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7122 -3.1432 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6690 0.4313 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9640 0.0147 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3093 -0.9626 2.8681 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 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 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 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 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 54 55 1 0 54 56 1 0 15 10 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 1 7 69 1 0 8 70 1 0 9 71 1 0 10 72 1 6 13 73 1 0 14 74 1 0 15 75 1 1 16 76 1 0 16 77 1 0 17 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 6 27 89 1 0 27 90 1 0 31 91 1 0 32 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 53128 1 0 54129 1 0 55130 1 0 55131 1 0 55132 1 0 56133 1 0 56134 1 0 56135 1 0 M END