HMDB0066363 RDKit 3D TG(a-21:0/i-18:0/14:0)[rac] 170169 0 0 0 0 0 0 0 0999 V2000 1.4221 6.6520 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 6.4606 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 7.6922 2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 7.5878 3.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 6.3990 2.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 6.2884 2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8881 5.1347 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 3.8256 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 2.6684 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2604 1.3907 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 0.1884 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -1.0743 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -2.2765 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -3.5141 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 -4.0011 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -4.2186 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -5.4094 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -6.1667 0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1261 -5.8732 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -4.8821 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 -4.6774 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 -5.3396 2.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -3.7013 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -3.5579 1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -2.5999 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 -2.3603 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2438 -1.4936 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -0.1693 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 0.7414 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 2.0785 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 1.9991 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 3.3969 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 3.2950 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9311 4.6646 -2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 4.6699 -3.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.0946 -2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 4.1021 -3.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 3.5032 -3.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 3.4023 -4.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 2.7638 -3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 2.6139 -5.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 1.1956 -5.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -6.4455 -0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -7.5362 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -8.6276 -0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 -7.5222 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0411 -7.9114 -3.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 -7.1408 -3.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -5.6414 -3.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -5.0136 -3.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -3.5369 -3.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -2.8258 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 -1.3674 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -0.4772 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -0.7051 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 0.2244 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2783 0.0195 1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 0.9211 2.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 0.6929 4.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 0.9615 4.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 2.3860 3.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.7317 5.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 7.2266 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 7.2264 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 5.6873 3.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 5.5340 2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 6.3589 4.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 7.8208 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 8.5584 3.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 7.4966 4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 8.5242 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 5.4692 2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 6.4873 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 6.1910 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 7.2439 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 5.2981 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 5.1383 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 3.8343 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 3.6541 3.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 2.8162 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 2.6850 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 1.3650 2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 1.5130 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.2902 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8586 0.1010 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -0.9742 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 -1.1205 2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -2.1041 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 -2.3224 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -6.0309 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 -5.2481 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 -7.2646 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -5.5718 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -6.7843 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -4.0921 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -2.7470 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -4.5498 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 -3.2407 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 -1.6455 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 -3.0246 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7899 -3.3455 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -1.9409 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 -1.3238 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6576 -2.1026 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 -0.2277 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6674 0.3515 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 0.2938 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1773 0.9612 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 2.5869 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 2.7605 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 1.4817 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 1.5391 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 3.7741 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 4.0766 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 2.6908 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 2.7577 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 5.3361 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 5.1370 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2038 4.0870 -4.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 5.7451 -3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 4.6457 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 3.0511 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 5.1916 -4.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 3.6282 -4.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 2.5394 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 4.2025 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 4.4364 -4.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 2.1374 -3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 2.0985 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 3.5217 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 3.1197 -5.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 2.7058 -5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 0.5520 -5.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.8359 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 0.9422 -5.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -8.2197 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -6.5074 -3.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3548 -7.7821 -4.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -9.0225 -3.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -7.2818 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -7.4962 -4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -5.1676 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -5.4534 -4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 -5.2560 -2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 -5.4163 -4.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -3.2986 -4.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -3.0980 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -3.1677 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -3.1100 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -1.0899 -3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -1.1807 -3.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.5665 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -0.6935 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -1.7697 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -0.4565 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 1.2963 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 0.1551 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.2105 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.0208 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 0.5302 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 1.9750 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 1.3877 4.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -0.3308 4.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 0.2559 3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 3.0876 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 2.6566 4.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 2.4787 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.3247 5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 1.3815 6.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2379 0.9637 6.4685 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 2 0 14 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 2 0 21 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 18 43 1 0 43 44 1 0 44 45 2 0 44 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 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 17 90 1 0 17 91 1 0 18 92 1 1 19 93 1 0 19 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 40128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 42135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END