HMDB0300150 RDKit 3D DG(i-20:0/18:3(9,11,15)-OH(13)/0:0) 121120 0 0 0 0 0 0 0 0999 V2000 14.0353 1.0140 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9872 0.2375 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2342 -0.3415 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5809 0.0045 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9612 -0.4547 -2.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8163 -1.3924 -2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2109 -2.5527 -1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6354 -0.8288 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4580 0.4216 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2452 0.9284 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1247 2.1930 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9692 2.8288 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8850 1.8604 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 2.6383 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 1.7524 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 1.0854 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 2.0818 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 1.4111 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 0.5327 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 0.6182 -2.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 -0.4378 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -1.2852 -0.6375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1073 -2.7347 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 -2.8801 -2.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -1.2519 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -2.1432 0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -2.0820 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -1.1204 -0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -3.0830 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -2.7380 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -1.4873 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 -1.1276 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -0.9085 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -0.5061 3.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 -1.3215 3.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 -1.6892 3.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6951 -0.4900 2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9746 -1.0266 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9075 0.0667 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3062 0.9472 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2881 2.0035 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5449 1.4412 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2505 0.5944 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5261 0.0285 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4946 1.1061 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7310 0.4446 -3.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8851 2.0016 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7002 0.3952 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1935 1.4223 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5758 1.8853 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7923 0.8906 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4219 -0.5960 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4378 -1.0231 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4215 0.7074 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7539 -1.0200 -3.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6811 0.3878 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5637 -1.7492 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4937 -2.9116 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8425 -1.5204 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2429 1.1161 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 0.2611 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9812 2.8312 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5593 3.5863 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3318 3.4024 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 1.1299 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 1.3700 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 3.0883 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 3.4722 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 2.2999 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 0.9424 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 0.3826 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 0.5102 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 2.7032 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 2.7855 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.8083 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 2.1767 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 -1.0551 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 -3.4297 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -3.0144 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -3.8579 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -0.2422 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -1.5178 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 -3.5226 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -4.0085 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -2.7426 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 -3.6232 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -1.5055 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -0.6058 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 -1.9111 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 -0.1451 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -1.7961 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 -0.1139 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 0.5321 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -0.2627 3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 -0.7191 4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.2386 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 -2.1210 4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -2.5309 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1956 0.1295 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 0.0571 3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5030 -1.7047 2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7822 -1.6497 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2317 0.6251 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8361 -0.3992 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3650 1.4329 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0165 0.3639 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5725 2.6623 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8321 2.7051 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1942 2.3139 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1374 0.8852 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7766 1.2443 -2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6155 -0.2620 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0543 -0.5494 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3217 -0.6933 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7931 1.6669 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6142 -0.6567 -3.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6482 0.7366 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8963 0.7611 -4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4491 1.4276 -4.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7005 2.6139 -3.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1218 2.6284 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 22 77 1 6 23 78 1 0 23 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 46116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 47121 1 0 M END