Mrv1652309092201502D 47 50 0 0 1 0 999 V2000 -7.2006 -3.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 -2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -1.8477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3514 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5445 -1.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -0.7930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2474 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -0.9645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8499 -1.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0294 -1.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3260 -0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7104 -1.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2625 -2.2892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8145 -2.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8756 -1.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6494 -2.8413 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 2 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 1 0 0 0 9 7 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 6 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 6 0 0 0 14 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 23 38 1 0 0 0 0 39 38 1 6 0 0 0 19 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 13 41 1 0 0 0 0 41 42 1 1 0 0 0 4 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 2 0 0 0 0 44 47 1 0 0 0 0 M END > NP0275933 > NP-MRD > CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(O)(=O)=O > InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1 > WUJVPODXELZABP-FWJXURDUSA-N > C37H72N4O5S > 685.07 > 684.522342608 > 8 > 119 > 84.68953329554935 > 0 > 6 > 0 > 0 > {[(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxy}sulfonic acid > 2.9275358666302465 > 1 > 4 > 3 > -1.2590805273092371 > 10.972707495306857 > 145.94 > 192.0148 > 20 > 0 > [(3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amino}-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl]oxysulfonic acid > 0 > NP0275933 > trodusquemine $$$$