HMDB0298584 RDKit 3D DG(PGJ2/0:0/i-13:0) 103103 0 0 0 0 0 0 0 0999 V2000 13.3887 -1.5655 -1.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9301 -0.9621 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8792 0.0851 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6363 -0.4487 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0269 -1.5458 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8022 -2.0342 -1.1921 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1931 -2.5375 -2.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9072 -0.8892 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 -0.3108 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 0.8408 -0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1869 0.8821 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6252 1.6719 -3.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -0.3008 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -0.5605 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8754 0.4665 -0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0307 1.6743 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 1.3557 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 2.0239 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 3.2140 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 3.0891 2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 2.7162 2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 1.3299 2.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.4605 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 0.9456 2.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 -0.3508 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.8931 0.9665 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4545 -1.0124 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -2.1438 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -2.1972 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 -2.4270 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -2.6774 2.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 -2.4187 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 -2.0697 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6111 -0.7280 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9134 0.4483 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2370 0.7035 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4325 0.8454 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8639 -0.3493 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1060 -0.0541 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2701 0.4136 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4226 0.6269 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9708 1.6463 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6534 -0.6856 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5458 -1.7533 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2113 -0.9817 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8285 -2.5579 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8330 -0.4478 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6083 -1.7888 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 0.9751 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5559 0.4080 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7886 -0.7408 -2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8922 0.3828 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7279 -2.3663 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7582 -1.0854 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -2.8410 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 -1.7354 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 -0.4755 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 -0.6592 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 1.7980 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 -0.8994 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -1.3439 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 0.1290 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 2.5587 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 1.7311 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 0.4707 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 1.6717 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 3.6822 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 4.0197 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 2.3288 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 4.0527 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 2.7799 4.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 3.4359 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -0.3201 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -1.0178 3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -0.0998 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 -1.9735 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -3.0591 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4808 -2.1944 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4624 -1.7967 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 -3.4597 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4763 -2.8102 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 -2.3347 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -0.7064 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -0.6875 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 1.3618 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 0.5721 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4820 0.0208 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 1.7110 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3628 1.7362 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2796 1.1613 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1214 -0.7079 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2047 -1.1089 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3836 -1.0597 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8646 0.5843 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5109 -0.3176 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0041 1.4250 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3250 0.9932 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7836 2.3531 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6487 1.1725 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1092 2.2238 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3483 -1.5389 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1246 -0.8075 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7463 -0.8688 -1.8423 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 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 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 41 43 1 0 15 10 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 1 7 56 1 0 8 57 1 0 9 58 1 0 10 59 1 1 13 60 1 0 14 61 1 0 15 62 1 1 16 63 1 0 16 64 1 0 17 65 1 0 18 66 1 0 19 67 1 0 19 68 1 0 20 69 1 0 20 70 1 0 21 71 1 0 21 72 1 0 25 73 1 0 25 74 1 0 26 75 1 6 27 76 1 0 28 77 1 0 28 78 1 0 32 79 1 0 32 80 1 0 33 81 1 0 33 82 1 0 34 83 1 0 34 84 1 0 35 85 1 0 35 86 1 0 36 87 1 0 36 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 39 94 1 0 40 95 1 0 40 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 43101 1 0 43102 1 0 43103 1 0 M END