HMDB0109704 RDKit 3D TG(i-19:0/12:0/i-16:0) 152151 0 0 0 0 0 0 0 0999 V2000 -5.8181 -8.7924 3.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 -7.9280 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -8.6081 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 -7.7872 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -8.4727 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -7.7140 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -7.5606 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -6.7932 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -5.3954 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -4.5675 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -4.3499 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 -3.6967 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -4.3242 0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 -2.3807 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 -1.8119 1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7753 -0.5302 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 0.6070 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.0384 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 0.2139 -1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 2.3846 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 2.6948 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 4.1177 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 4.7009 -3.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 4.0083 -4.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 3.9705 -3.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 3.3366 -3.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 1.9302 -4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 0.9354 -3.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -0.4292 -3.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -1.5378 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -2.8857 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -2.9062 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -4.2452 -5.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -4.1403 -6.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -5.4208 -7.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -5.8492 -8.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -5.2782 -8.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -1.6522 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 -0.9253 3.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -0.5118 4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -0.8382 3.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 0.2823 5.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 0.8078 6.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 1.6486 5.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 2.8120 4.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 3.9107 5.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 4.9411 4.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 6.1961 4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 6.2781 5.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 5.6892 6.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 5.9353 7.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 7.3743 7.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 7.6331 8.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6534 7.1285 7.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 5.6614 7.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 7.7485 6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 -9.8518 3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 -8.7603 4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8617 -8.5693 3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -6.9668 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -7.6488 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 -9.6252 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 -8.7243 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -6.7747 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -7.6192 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9701 -8.5772 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -9.4731 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -8.3303 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -6.7962 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -7.0423 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -8.5990 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -6.8021 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -7.3100 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -5.5084 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -4.9074 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -5.0456 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -3.5765 -2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 -5.3635 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -3.8265 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -2.5702 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.7499 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.3533 2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 3.1552 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 2.6180 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 1.9837 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 2.7051 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 4.1526 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 4.7302 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 5.7361 -3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 4.9133 -4.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 4.5335 -5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.9484 -4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 3.4779 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 5.0186 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 3.9191 -4.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 3.4083 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 1.8059 -5.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 1.6153 -4.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 1.1438 -2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.9030 -2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -0.3084 -4.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.5824 -4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -1.5876 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -1.3668 -2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -3.1777 -4.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -3.6032 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -2.5982 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -2.1275 -5.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -4.9767 -4.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -4.4590 -5.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -3.9298 -6.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -3.2889 -7.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -6.2360 -6.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -5.2693 -7.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -5.7799 -9.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -6.9268 -7.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -5.0388 -7.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -6.2391 -8.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -4.5112 -9.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 -1.0671 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -2.6632 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 1.1265 4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -0.4056 5.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 1.2796 6.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.1020 6.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 0.9773 4.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 2.0412 6.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 3.3125 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 2.4604 3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 3.4397 5.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 4.3634 6.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 4.4863 3.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6274 5.1405 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 6.7209 5.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9225 6.9424 3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 7.4010 5.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 5.9771 4.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 4.6028 6.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 6.1389 7.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 5.5007 6.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 5.3580 8.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 7.9185 6.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 7.8331 8.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 7.3173 9.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 8.7715 8.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5146 7.5372 8.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9370 5.4539 7.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2183 5.0737 8.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7363 5.3436 6.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 8.5553 6.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1132 6.9738 5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8564 8.2304 5.7427 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 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 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 15 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 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 54 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 6 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 9 75 1 0 10 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 15 80 1 1 16 81 1 0 16 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 88 1 0 23 89 1 0 23 90 1 0 24 91 1 0 24 92 1 0 25 93 1 0 25 94 1 0 26 95 1 0 26 96 1 0 27 97 1 0 27 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 30103 1 0 30104 1 0 31105 1 0 31106 1 0 32107 1 0 32108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 35113 1 0 36114 1 0 36115 1 0 36116 1 0 37117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 M END