HMDB0099871 RDKit 3D TG(i-14:0/16:0/12:0) 137136 0 0 0 0 0 0 0 0999 V2000 3.8349 -6.8035 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -5.4734 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 -4.8517 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -4.5810 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.6259 2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -2.2960 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -1.3149 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.7176 3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -1.7803 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8436 -0.5698 2.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5076 0.3711 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4696 -0.1224 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -0.7271 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7812 -1.2682 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 -0.3005 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 0.4594 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4184 1.7234 -2.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.0873 -2.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 0.7732 -2.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1458 0.7902 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 1.7174 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 2.0691 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 1.5289 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 3.0639 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 2.4914 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 1.7857 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 2.6833 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 1.8242 2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 2.4909 3.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 3.0725 4.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 3.7406 5.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 4.9016 5.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 6.1120 4.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 5.9933 3.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 0.2345 -3.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 0.9110 -4.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 0.5242 -5.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -0.4279 -5.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 1.1274 -5.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 0.5685 -5.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -0.7765 -5.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 -2.0180 -5.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -2.5140 -3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -1.6560 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -2.1177 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -2.4051 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -3.4787 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 -3.7273 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 -2.6679 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -3.2726 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -1.4173 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -7.5133 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -7.3048 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -6.6287 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -4.7668 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -5.6602 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -3.8822 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -5.4369 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -4.1053 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -5.5196 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -4.0095 2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -3.4736 2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -1.9454 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -2.4027 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 -0.3347 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.2751 3.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 -1.0496 4.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 -2.7169 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -2.5946 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -2.2632 4.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8892 0.0539 3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 -0.8365 2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3662 1.1398 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 1.0596 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.8412 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 -0.7254 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0535 -1.5654 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6126 -0.0100 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 -2.0898 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7406 -1.8664 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -0.9085 -3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 0.3783 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 1.8202 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 0.9966 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -0.2260 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 3.7761 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 3.6541 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 3.3141 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 1.7680 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 1.4867 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 0.8583 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 3.4546 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 3.2091 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 0.8948 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 1.4437 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 1.6746 4.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 3.1709 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 3.6903 3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 2.1717 4.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 2.9957 6.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 4.0881 6.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 4.6431 5.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 5.2350 6.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 6.5764 5.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 6.8810 5.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 5.9892 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 6.9793 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 5.2409 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -0.8519 -3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8645 0.3273 -4.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 2.2067 -5.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9485 1.2966 -6.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 1.2514 -5.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 0.8666 -4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.7991 -6.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -0.8733 -5.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -2.8402 -5.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -2.2290 -5.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -3.4796 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0267 -2.9090 -3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -1.4657 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -0.6598 -2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5109 -1.3859 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 -3.0153 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -1.4452 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -2.4657 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -4.4476 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -3.2038 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -4.6764 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -3.9411 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9003 -2.3952 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5543 -3.1570 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 -4.2971 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 -2.6445 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -1.0853 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -1.4885 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -0.5287 0.6857 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 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 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 19 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 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 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 19 83 1 6 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END