HMDB0042661 RDKit 3D TG(14:0/22:2(13Z,16Z)/14:0) 157156 0 0 0 0 0 0 0 0999 V2000 -6.0878 -4.7506 4.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -3.5482 4.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -3.9016 4.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -2.6639 5.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 -2.9165 5.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -3.9427 6.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3371 -3.7119 7.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 -2.5153 7.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -1.2465 6.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -0.5656 6.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 -1.0661 6.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -0.0235 7.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8029 -0.3552 7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -0.4788 6.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4900 0.8176 5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 0.5900 3.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 1.8087 3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 1.4639 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 2.6237 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9373 2.4311 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5404 1.3122 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 1.3591 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 0.4529 -1.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 2.4590 -2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 2.4988 -2.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 3.5547 -2.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 3.5933 -2.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 4.4831 -2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 5.1872 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 4.6522 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 3.9576 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 4.1290 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 3.3889 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 1.9146 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 1.2268 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -0.2439 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 -0.7493 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -0.5120 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -1.0899 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.9209 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 0.4858 2.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 1.2724 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 2.8842 -4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 2.7478 -4.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.4307 -4.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.5112 -4.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 1.1232 -5.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -0.3423 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -1.1374 -3.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -2.5749 -4.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -2.7430 -4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 -2.2294 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -2.4042 -3.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -1.6092 -4.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -1.7645 -4.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5015 -0.9604 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 0.5037 -5.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 1.2651 -7.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 0.8247 -8.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5604 -5.4832 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5085 -5.2127 5.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9512 -4.3932 3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -2.7689 3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5633 -3.2183 5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 -4.2582 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -4.6648 5.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -2.2709 6.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -1.8991 4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3351 -3.4892 4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -2.0028 5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -4.9949 5.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -4.6507 7.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -2.2966 8.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -2.7774 7.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -0.7405 6.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 0.4181 5.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -0.9728 5.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -2.0793 6.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 0.0638 8.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 0.9369 6.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 0.4500 7.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -1.3026 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -0.7557 6.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -1.2752 5.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 1.6708 5.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 1.0600 4.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -0.2177 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3065 0.3617 4.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 2.0551 2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 2.7062 3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 0.5487 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 1.3074 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 2.8695 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 3.5545 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 3.3995 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0056 2.2417 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 1.3420 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 0.3383 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 1.5627 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 4.5431 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 3.2349 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 5.7304 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 4.2142 -3.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 4.4542 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 2.9073 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 3.6005 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 5.1848 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 3.7025 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 3.6375 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 1.5166 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 1.6443 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7443 1.5355 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2963 1.5364 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.5987 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -0.7408 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -0.4347 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -1.8783 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -1.0227 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 0.5570 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -2.1842 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -0.7046 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -1.4244 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -1.4056 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 0.4770 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 1.0380 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 1.1241 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 2.3621 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 1.0001 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 3.9642 -4.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 2.2919 -5.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.5405 -5.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 1.5922 -4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 -0.4682 -5.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.7448 -5.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -0.7213 -2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -1.0258 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -3.2160 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -3.0010 -4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -2.2824 -5.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -3.8580 -4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -2.7404 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.1262 -3.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -2.0251 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -3.4712 -3.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -0.5795 -4.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -2.0897 -5.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6354 -1.4937 -3.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 -2.8504 -5.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 -1.3409 -6.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5764 -1.1069 -6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 0.9014 -4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 0.7323 -5.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8116 1.1509 -7.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 2.3432 -6.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 1.3543 -9.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 -0.2394 -8.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 1.1769 -8.2798 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 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 2 0 28 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 40 41 1 0 41 42 1 0 25 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 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 58 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 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 0 26100 1 0 26101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 59157 1 0 M END