HMDB0034610 RDKit 3D Zucchini factor B 106112 0 0 0 0 0 0 0 0999 V2000 -4.3916 -1.9150 -2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 -1.1754 -1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 -0.4580 -2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 0.2933 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0619 0.9744 -1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3287 0.8779 -3.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8878 1.7739 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9721 2.4358 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7518 3.1911 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4295 3.2667 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3570 2.6167 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 1.8508 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3475 -2.2109 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -1.9866 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 -1.0145 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 0.2770 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -1.5981 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -1.9085 1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -0.6411 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 0.5181 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.7480 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -1.7478 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 -1.7641 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.7297 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 0.6079 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 1.6821 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 1.0098 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 1.1753 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -0.0230 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 0.3889 0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5500 -0.1025 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3778 -0.9114 2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8926 0.2970 0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9925 -0.2004 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 0.1606 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5155 1.0552 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8429 1.4496 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4371 1.5632 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1521 1.1876 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5684 -0.7173 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 -2.1950 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.2361 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 0.4016 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 1.1615 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 0.9533 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -0.4590 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -1.3152 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -0.9052 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -0.1891 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 -2.3695 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7328 -1.2398 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -2.7023 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 -1.1530 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8839 0.2287 -3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2350 2.3826 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6295 3.7485 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0461 3.8640 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1029 2.6751 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7127 1.3191 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -3.2451 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -2.3350 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8972 -1.6928 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 -2.9943 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 0.3033 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 0.2836 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 1.1849 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -0.9158 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -2.5776 2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -2.2723 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -2.6578 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.0686 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 1.2964 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 0.1791 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 -2.5723 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -1.7152 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -2.7869 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -1.0263 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.5557 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 2.6337 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 1.9075 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 1.9379 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 0.2061 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 1.3547 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 2.1082 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 -0.7338 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 -0.9006 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1443 -0.2280 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6763 0.8879 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0062 2.3166 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6147 2.2682 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 1.6055 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 -2.5448 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4935 -2.8268 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -2.1939 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -1.0135 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 0.6289 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -0.0055 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5283 2.0047 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 1.7348 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.0443 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.7296 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -2.1740 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -1.7427 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -1.9851 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 0.7147 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 0.1124 -2.2096 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 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 29 40 1 0 40 41 1 0 40 42 1 0 25 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 2 1 0 12 7 1 0 48 15 1 0 46 19 1 0 43 21 1 0 40 24 1 0 39 33 1 0 1 50 1 0 1 51 1 0 1 52 1 0 3 53 1 0 3 54 1 0 8 55 1 0 9 56 1 0 10 57 1 0 11 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 16 64 1 0 16 65 1 0 16 66 1 0 17 67 1 0 17 68 1 0 18 69 1 0 18 70 1 0 20 71 1 0 20 72 1 0 20 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 0 26 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 34 86 1 0 35 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 39 91 1 0 41 92 1 0 41 93 1 0 41 94 1 0 42 95 1 0 42 96 1 0 42 97 1 0 44 98 1 0 45 99 1 0 45100 1 0 47101 1 0 47102 1 0 47103 1 0 48104 1 0 49105 1 0 49106 1 0 M END