HMDB0262883 RDKit 3D PA(PGJ2/13:0) 108108 0 0 0 0 0 0 0 0999 V2000 12.2805 -0.0952 4.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4045 0.1805 2.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3083 0.1392 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8394 0.4019 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8738 -0.4998 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5371 -0.7046 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7356 -1.6464 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 -1.1456 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 0.1595 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4648 0.1499 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 -0.8641 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -0.8549 -1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 0.4575 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1232 1.3238 -2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.8078 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.0845 -1.7252 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6794 2.9267 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 2.4163 0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 1.2521 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 0.4444 0.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 0.9750 2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -0.2882 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.2985 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 0.8306 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 0.6630 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.6253 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 -0.8284 1.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0691 -0.8015 2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 0.3668 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 1.2680 2.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 2.5154 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5062 0.4016 0.9825 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9071 0.2125 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4040 -0.9370 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8364 -1.0757 2.2866 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0363 -0.4974 3.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7643 -0.4514 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1750 -0.5865 1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1965 0.0291 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2985 -0.4268 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1374 -0.1903 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 1.9223 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 1.2155 -3.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 0.9453 -4.4638 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8609 0.3654 -3.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.2582 -5.6225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 2.3157 -5.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7559 -1.0778 3.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6543 -0.0964 4.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0884 0.6655 4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6328 -0.5673 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9995 1.2179 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1626 0.8760 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8167 -0.8854 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3969 1.4613 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7959 0.4673 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3204 -1.5388 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7209 -0.1099 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9769 0.2017 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6089 -1.3257 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8155 -1.9250 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -2.5825 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9304 -1.9057 -2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 -1.1086 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8167 0.3917 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4057 1.0081 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 -0.1662 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0225 1.1616 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -0.6090 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 -1.9036 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -1.0447 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.6985 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 2.6306 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 3.2121 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 3.9217 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 0.8524 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.8576 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 -0.3360 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -1.1477 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -0.2501 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.3028 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 1.8848 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 1.5723 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -1.5126 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -0.5795 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 -1.7608 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5892 -1.6817 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.5946 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 0.9107 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 1.0823 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8075 -1.8282 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1294 -2.1425 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1693 -0.3310 4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4536 0.5710 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6392 -1.0646 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4027 -1.6943 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2918 -0.1987 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9973 1.1572 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2067 -0.0095 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2131 0.0416 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5358 -1.5329 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5655 -1.0904 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5372 0.2123 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4246 0.5659 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 2.9519 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 1.5368 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.3654 -5.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 2.2457 -6.2500 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 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 16 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 32 27 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 23 80 1 0 23 81 1 0 24 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 6 28 87 1 0 29 88 1 0 32 89 1 6 33 90 1 0 34 91 1 0 35 92 1 1 36 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 41104 1 0 42105 1 0 42106 1 0 46107 1 0 47108 1 0 M END