HMDB0266828 RDKit 3D PA(PGJ2/a-13:0) 108108 0 0 0 0 0 0 0 0999 V2000 14.3627 1.9224 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0799 1.8902 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0765 2.6738 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7427 2.9169 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 1.8439 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1939 0.8597 -0.7055 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4244 1.5958 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9727 0.0118 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -0.7013 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -1.5118 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3674 -2.9379 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3994 -3.6027 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -3.3727 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 -2.3136 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -1.1054 0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3945 0.1238 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 0.5762 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.6869 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 0.3526 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.5841 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.1362 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2987 1.2652 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 1.6348 -0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 0.0640 -1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 -0.8267 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 -1.3011 -0.2257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5899 -2.1285 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -2.6536 1.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -3.5636 2.0273 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2329 -4.2128 3.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -4.7556 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -2.5463 2.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -2.1717 -0.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 -1.8084 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 -0.7059 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2603 -2.6103 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3735 -1.9575 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8391 -0.6548 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3457 -0.7802 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5045 -1.7133 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6887 -1.2726 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1827 0.0821 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3619 0.4546 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9222 1.8075 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4091 1.8457 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0186 2.1739 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6229 3.5201 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3216 1.1371 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2488 1.8072 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4276 2.9326 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9078 0.8163 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4123 2.3894 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5525 3.7061 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0443 2.3006 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 3.6445 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7957 3.6126 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8644 2.3577 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 1.3391 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9853 0.1669 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6189 2.1678 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5502 -0.0056 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8642 -0.6858 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 -1.4989 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -4.4105 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -2.3758 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4555 -0.9202 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.0090 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 0.9475 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 0.8618 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 1.0364 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -0.0898 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -0.4340 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 2.4012 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 1.3186 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 3.0840 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 2.4960 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -1.6797 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -0.3300 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -0.4366 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -1.4067 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 -2.9020 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -5.5197 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -2.9804 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -3.5875 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 -2.9015 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2157 -2.6727 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 -1.7542 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6644 -0.2920 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0605 0.0950 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6085 0.2068 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 -1.1874 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2462 -2.7572 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8514 -1.6911 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4235 -1.2886 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4658 -2.0531 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3837 0.8291 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5780 -0.0207 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0422 0.5326 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1229 -0.3363 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1236 2.5824 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8396 2.5576 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4756 2.1747 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3923 0.8624 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7723 1.3693 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6260 2.2360 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8994 4.0359 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5287 3.3208 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8699 4.0693 0.1012 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 44 46 1 0 46 47 1 0 15 10 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 1 7 60 1 0 8 61 1 0 9 62 1 0 10 63 1 6 13 64 1 0 14 65 1 0 15 66 1 1 16 67 1 0 16 68 1 0 17 69 1 0 18 70 1 0 19 71 1 0 19 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 25 77 1 0 25 78 1 0 26 79 1 1 27 80 1 0 27 81 1 0 31 82 1 0 32 83 1 0 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 40 92 1 0 40 93 1 0 41 94 1 0 41 95 1 0 42 96 1 0 42 97 1 0 43 98 1 0 43 99 1 0 44100 1 0 45101 1 0 45102 1 0 45103 1 0 46104 1 0 46105 1 0 47106 1 0 47107 1 0 47108 1 0 M END