HMDB0300085 RDKit 3D DG(18:1(12Z)-O(9S,10R)/0:0/i-20:0) 123123 0 0 0 0 0 0 0 0999 V2000 12.4680 2.0902 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3549 2.6824 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6378 1.6420 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0361 1.1557 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4940 0.1151 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7068 -1.1089 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -1.5970 1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0225 -0.9592 3.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6639 -0.6012 3.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -1.5963 3.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4747 -0.5606 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1922 -1.2604 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7505 -0.8640 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4031 -1.5417 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -1.2362 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -1.5503 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 -0.9573 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4627 0.5507 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 1.1147 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 2.3434 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 0.3022 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.7524 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.7621 -0.5395 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6293 2.1085 -1.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 1.2745 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 0.1321 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -0.0180 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.9182 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 -1.4171 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -1.4300 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -0.4669 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -0.5189 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -0.4501 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -0.5126 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6715 0.5863 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9843 0.4827 -2.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7376 -0.7760 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1356 -0.9805 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0134 0.1194 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2960 0.2943 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1083 -0.9844 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3997 -0.8961 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4258 0.0774 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0830 0.0185 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2910 0.2179 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3089 0.0735 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7436 1.6365 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5384 1.9382 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0341 2.8254 -3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9374 1.1458 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3081 3.0482 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0367 3.5357 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8826 0.8443 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4964 2.1419 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7654 1.9828 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0279 0.6188 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5923 -0.0843 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4672 0.6326 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6513 -1.6858 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4830 -2.5536 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6780 -0.1016 3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4946 -1.7462 3.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7180 0.2065 4.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6016 0.0526 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1024 -2.3705 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8788 -1.1014 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 -1.1101 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 0.2388 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1807 -1.1907 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 -2.6508 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -1.7717 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 -0.1561 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -1.4312 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -2.6864 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -1.3533 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -1.2407 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 0.8373 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 0.9702 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -0.1058 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 1.2606 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 2.7042 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 3.1027 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.0218 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 2.1026 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6419 -2.1535 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -1.6002 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -1.1792 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 -2.4825 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -0.4325 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 0.5801 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 -1.3707 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 0.3890 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 0.4832 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 -1.3163 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -0.5474 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2191 -1.4868 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 0.6399 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 1.5562 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7116 0.4883 -3.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5561 1.3987 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1121 -1.6383 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6086 -0.7930 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2095 -0.9832 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6139 -1.9502 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2853 -0.1747 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5106 1.0850 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0899 0.4487 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8462 1.1438 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1159 -1.4149 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4529 -1.7337 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1516 -0.7935 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8258 -1.9642 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2446 0.0213 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0699 1.1485 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7742 -0.8806 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8514 0.8755 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5184 -0.4938 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4457 -1.0156 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2454 0.6002 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8161 0.5487 3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6445 1.5778 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8739 2.1859 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2027 2.1948 2.2103 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 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 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 23 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 11 9 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 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 1 24 82 1 0 25 83 1 0 25 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 46118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 47123 1 0 M END