Mrv0541 02241202502D 175182 0 0 1 0 999 V2000 37.7571 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0425 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3281 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6135 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8991 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1845 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4701 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7556 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0411 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3266 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8977 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1831 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4687 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7881 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5072 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2170 -7.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9360 -7.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6460 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3651 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0749 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7939 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5038 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2228 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9326 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6518 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3616 -7.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0806 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7906 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5097 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2194 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9385 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9452 -8.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2078 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6484 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7817 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0672 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3527 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6382 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9237 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2092 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4947 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7802 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0658 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3513 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6368 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9223 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9223 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -13.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -13.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -13.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -12.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3513 -12.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0658 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0658 -11.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3513 -10.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -10.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9224 -9.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1837 -9.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7207 -9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -11.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -10.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 -10.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 -9.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -10.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 -13.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5169 -8.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5150 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2285 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0861 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0880 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3745 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6591 -8.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6571 -9.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 -10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 -10.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6533 -11.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6514 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -12.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -11.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4232 -8.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7677 -7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7584 -7.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8034 -8.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 -4.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6045 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0876 -6.3991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3862 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2015 -7.2942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7183 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4198 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5336 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -6.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5840 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8724 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3473 -6.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6357 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4493 -7.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9744 -7.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6861 -6.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7377 -8.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1105 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7704 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -8.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -7.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -7.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 -7.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0900 -8.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8029 -8.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 -8.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5217 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5276 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5306 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1057 -6.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -5.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4015 -8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6871 -7.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -8.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7151 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1864 -4.0644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3736 -3.9232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8450 -4.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1291 -5.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9420 -5.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4706 -4.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6004 -5.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 -4.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0894 -3.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4309 -2.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8846 -6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5448 -7.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6975 -6.8802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 -2.2328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2396 -2.0708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6948 -2.6904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9590 -3.4719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7679 -3.6339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3127 -3.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4142 -4.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8859 -2.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 -1.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3291 -0.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 -1.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -0.7905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -1.3216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6667 -2.1338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2980 -2.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 -2.3840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2181 -1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -0.2283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5069 0.0528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6561 0.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 -0.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 0.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 -3.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1669 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 -3.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 -2.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 18 33 1 1 0 0 0 17 34 1 6 0 0 0 35 32 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 34 1 0 0 0 0 47 48 2 0 0 0 0 14 36 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 54 69 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 65 1 1 0 0 0 56 68 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 6 0 0 0 60 61 1 0 0 0 0 60 63 1 1 0 0 0 61 62 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 73 1 1 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 75 89 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 85 1 1 0 0 0 77 88 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 6 0 0 0 81 82 1 0 0 0 0 81 68 1 1 0 0 0 82 83 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 91 90 1 1 0 0 0 90100 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 92 99 1 1 0 0 0 93 94 1 0 0 0 0 93 88 1 1 0 0 0 94 95 1 0 0 0 0 94 98 1 6 0 0 0 95 96 1 0 0 0 0 95 97 1 1 0 0 0 102101 1 1 0 0 0 101110 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 103104 1 0 0 0 0 103 97 1 6 0 0 0 104105 1 0 0 0 0 104109 1 1 0 0 0 105106 1 0 0 0 0 105108 1 6 0 0 0 106107 1 0 0 0 0 106 15 1 1 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 115120 1 0 0 0 0 116117 1 0 0 0 0 116130 1 6 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118127 1 1 0 0 0 118 63 1 6 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 121126 1 6 0 0 0 122123 1 0 0 0 0 122125 1 1 0 0 0 123124 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 132131 1 1 0 0 0 131141 1 0 0 0 0 132133 1 0 0 0 0 132137 1 0 0 0 0 133134 1 0 0 0 0 133140 1 1 0 0 0 134135 1 0 0 0 0 134139 1 1 0 0 0 135136 1 0 0 0 0 135138 1 6 0 0 0 136137 1 0 0 0 0 136 99 1 1 0 0 0 142138 1 0 0 0 0 143142 1 0 0 0 0 144142 2 0 0 0 0 146145 1 1 0 0 0 145155 1 0 0 0 0 146147 1 0 0 0 0 146151 1 0 0 0 0 147148 1 0 0 0 0 147154 1 1 0 0 0 148149 1 0 0 0 0 148153 1 1 0 0 0 149150 1 0 0 0 0 149152 1 6 0 0 0 150151 1 0 0 0 0 150139 1 1 0 0 0 156157 1 0 0 0 0 157158 2 0 0 0 0 157159 1 0 0 0 0 160159 1 1 0 0 0 160161 1 0 0 0 0 160165 1 0 0 0 0 161162 1 0 0 0 0 161175 1 6 0 0 0 162163 1 0 0 0 0 163164 1 0 0 0 0 163172 1 1 0 0 0 163153 1 6 0 0 0 164165 1 0 0 0 0 165166 1 0 0 0 0 166167 1 0 0 0 0 166171 1 6 0 0 0 167168 1 0 0 0 0 167170 1 1 0 0 0 168169 1 0 0 0 0 172173 2 0 0 0 0 172174 1 0 0 0 0 M END > BMDB0011961 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C115H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-80(141)120-66(67(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)59-160-105-92(149)91(148)96(78(57-127)163-105)166-107-94(151)103(97(79(58-128)164-107)167-104-65(46-60(3)129)95(87(144)74(53-123)161-104)165-106-93(150)102(88(145)75(54-124)162-106)174-114(110(156)157)49-70(137)82(117-62(5)131)99(171-114)86(143)73(140)52-122)175-115(111(158)159)50-71(138)84(119-64(7)133)101(173-115)90(147)77(56-126)169-113(109(154)155)48-69(136)83(118-63(6)132)100(172-113)89(146)76(55-125)168-112(108(152)153)47-68(135)81(116-61(4)130)98(170-112)85(142)72(139)51-121/h22-23,42,44,65-79,81-107,121-128,134-140,142-151H,8-21,24-41,43,45-59H2,1-7H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b23-22-,44-42+/t65-,66+,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97+,98?,99?,100?,101?,102+,103-,104+,105-,106+,107+,112-,113-,114+,115+/m1/s1 > PCICGYBIBGIYRA-IUWLHXSCSA-N > C115H197N5O55 > 2529.7952 > 2528.277205539 > 55 > 269.25356428563634 > 0 > 34 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.05 > -1.0144158783333317 > -3.75 > 1 > 8 > -4 > 2.6118510499809493 > 2.1619347183861306 > -3.9476121977780165 > 965.2000000000007 > 596.5707000000004 > 81 > 0 > 4.54e-01 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011961 > Ganglioside GQ1c (d18:1/26:1(17Z)) $$$$