HMDB0110296 RDKit 3D TG(i-19:0/i-16:0/15:0) 161160 0 0 0 0 0 0 0 0999 V2000 5.2427 0.7979 10.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 0.0263 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -1.1277 8.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 -0.6092 7.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 -1.7191 6.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4601 -1.1084 5.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1231 -2.1523 4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -3.2081 4.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 -2.6491 5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -3.7169 5.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -4.6926 4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -5.7937 4.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -5.5388 5.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -4.9751 4.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 -3.6192 3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -3.3577 2.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -2.6088 4.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 -1.2993 3.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -0.4307 4.1373 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0778 -0.7680 3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 -0.5711 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3421 -0.8685 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -1.3213 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -0.6866 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -1.3778 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 -1.0749 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -1.6530 -3.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -1.1557 -3.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -1.8645 -4.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -1.4925 -4.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -0.0226 -4.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 0.3276 -5.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -0.4013 -6.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9322 -0.1729 -7.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 1.2560 -8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 1.5919 -9.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 1.3343 -9.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.0667 -8.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 3.5435 -8.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 4.0735 -10.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 4.1485 -7.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 0.9279 3.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.9378 4.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 1.6101 5.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 3.3196 4.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 3.6537 3.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 3.1331 1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 3.6900 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 3.1977 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 1.6855 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 1.3170 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -0.1601 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7195 -0.7372 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 -0.4655 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 0.9132 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 1.0044 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 2.4338 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2684 2.8624 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 3.3989 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5214 1.5724 10.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 1.3169 9.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 0.1068 10.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9658 -0.3579 10.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 0.7093 9.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -1.7121 8.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 -1.7962 9.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 0.1562 6.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -0.1101 7.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -2.4091 6.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -2.3319 6.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -0.3463 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -0.6357 5.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -1.6594 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -2.6787 3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -3.9103 3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -3.7785 5.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -1.9237 5.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -2.1779 4.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 -4.2937 6.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -3.3185 6.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -4.1620 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 -5.1583 4.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1712 -6.3818 5.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -6.5079 3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -4.9128 6.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1599 -6.5422 5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -5.0802 4.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -5.6701 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -0.8563 4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -1.2997 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8383 -0.4291 5.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -1.7347 3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 0.0506 4.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -1.0234 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 0.4190 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -2.4535 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -0.9154 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -1.5291 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 0.0148 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -2.7855 -3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -1.4641 -4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 -1.5104 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 -0.0706 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -1.7348 -5.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0821 -2.9599 -4.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.7585 -3.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -2.0497 -5.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 0.5296 -4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 0.3318 -5.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.4153 -5.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 0.0452 -4.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6382 -0.0576 -6.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -1.5066 -6.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -0.5984 -7.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 -0.7684 -8.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 1.8854 -7.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 1.5120 -8.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7291 2.6026 -9.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 0.8983 -10.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 1.5748 -10.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 0.2464 -9.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 1.7315 -8.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.7285 -7.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 3.9814 -8.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 5.1801 -10.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 3.5680 -10.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 3.8612 -10.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8224 3.5922 -7.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 5.1741 -8.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 4.3332 -6.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.8799 4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 3.9003 5.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 4.7710 3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 3.2922 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 3.5053 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 2.0415 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 4.8123 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 3.5179 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 3.4953 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 3.6735 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4818 1.4135 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9651 1.2096 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 1.8857 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 1.5817 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -0.4815 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -0.6258 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.8756 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -0.4877 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.1418 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -0.8489 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 1.0876 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 1.7510 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 0.3332 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 0.7565 3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 2.4864 3.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 3.6091 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7744 2.0057 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 3.3224 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 2.9011 3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 4.2953 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 3.7770 1.6374 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 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 2 0 15 17 1 0 17 18 1 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 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 39 40 1 0 39 41 1 0 19 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 18 89 1 0 18 90 1 0 19 91 1 1 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 40125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 41130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END