HMDB0093261 RDKit 3D DG(i-13:0/i-19:0/0:0) 108107 0 0 0 0 0 0 0 0999 V2000 13.7931 -1.9552 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5762 -2.7623 2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 -4.2471 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5341 -2.4973 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2501 -1.0236 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2408 -0.6131 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9426 -1.3201 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9329 -0.8837 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -1.5882 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -1.2236 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2963 0.2519 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 0.7496 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 2.2067 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 2.8488 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 2.5453 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 1.1614 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 1.0682 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.4335 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 1.3361 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 0.2644 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 2.4119 -0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 2.5357 -0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5342 3.5673 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 4.8123 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 2.8298 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 2.9970 -1.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3440 3.2625 -3.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 3.3367 -4.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 3.4595 -3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5800 3.3311 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5039 1.9795 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9867 0.8745 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9134 -0.4514 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5177 -0.8275 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4860 -2.1842 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3044 -2.1611 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 -3.5217 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0898 -3.4568 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5299 -2.4266 3.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4980 -2.9828 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7422 -2.4692 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8174 -1.7720 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6824 -0.9689 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1352 -2.4758 3.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2661 -4.7507 3.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6231 -4.6624 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9579 -4.3520 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6421 -3.1076 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0174 -2.7437 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1702 -0.4212 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7695 -0.7624 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0569 0.4838 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5918 -0.7318 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5435 -1.0415 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 -2.4248 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 0.2090 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3346 -1.1845 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 -2.6770 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -1.3691 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -1.6026 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -1.7282 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 0.7706 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 0.3884 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 0.1299 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.5830 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 2.7390 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 2.4372 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.9802 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 2.8033 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.9532 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 3.2025 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 0.9000 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.3675 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 1.7487 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 0.0221 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 0.6794 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 2.4172 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 1.5503 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 3.3045 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 3.6630 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 5.3555 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 3.7442 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 1.9660 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1858 2.8528 -4.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9297 4.5246 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6541 3.5847 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2129 4.0921 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4879 1.7749 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2035 2.0100 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0837 1.0685 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4815 0.8498 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5895 -0.3807 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 -1.2535 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0358 -0.0798 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9158 -0.9160 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 -2.9539 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -2.4410 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -1.9680 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8386 -1.4307 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6952 -4.2810 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2360 -3.8292 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0966 -4.4317 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4609 -2.6224 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 -1.3879 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0573 -2.4943 4.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7729 -3.2752 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5674 -1.8639 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2338 -3.4387 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 14 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 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 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 38 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 22 78 1 1 23 79 1 0 23 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 39103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 M END