HMDB0093430 RDKit 3D DG(i-15:0/0:0/8:0) 81 80 0 0 0 0 0 0 0 0999 V2000 10.9664 1.8467 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 1.4106 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 1.0097 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 -0.1336 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 -0.0107 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 1.0352 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 0.7779 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 -0.5361 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 -1.5574 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -0.7388 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -2.0559 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -1.8662 2.5339 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8667 -3.0732 2.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -0.8189 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -1.1543 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 -2.1667 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -2.9619 2.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.4016 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -1.3045 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 0.0339 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 0.0028 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.3634 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -0.4163 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.8803 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 0.7580 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2300 0.3682 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6854 0.2398 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1809 1.5458 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6448 1.4866 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8590 0.4507 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5400 1.1618 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 1.0356 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7405 2.6898 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0340 2.2805 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6387 0.5390 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3623 2.2367 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8535 0.7179 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 1.9037 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -1.0025 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1307 -0.5392 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9338 -0.9983 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2524 0.0779 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 2.0793 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 0.9618 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 0.7448 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 1.6021 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -2.7421 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -2.4064 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 -1.4589 3.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 -3.3658 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -0.5566 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8949 0.1091 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -3.3346 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -2.6181 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -1.2134 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -1.5564 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 0.4124 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 0.7529 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -0.7864 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.9526 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.3470 -2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -1.4049 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 -0.7063 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -1.2223 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 1.6383 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 1.2651 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 0.0160 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6387 1.7771 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1787 1.1215 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9367 -0.6256 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2238 -0.0994 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7880 -0.5430 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0624 2.3293 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6214 1.7570 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9561 2.4672 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8047 -0.5821 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8784 0.5892 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0951 0.6003 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6302 0.0584 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1151 1.6550 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5473 1.5963 -0.6117 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 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 1 0 29 31 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 11 47 1 0 11 48 1 0 12 49 1 1 13 50 1 0 14 51 1 0 14 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 30 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 31 81 1 0 M END