6604887 -OEChem-03282413483D 54 56 0 1 0 0 0 0 0999 V2000 4.4068 1.8092 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -3.8519 -0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 1.6166 -0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 0.7821 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0107 0.9205 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 1.6893 -1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 0.6972 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 1.4401 -1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.4260 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 1.1041 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 1.7635 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8001 1.4984 0.5662 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9764 -0.0485 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 3.2114 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 0.0633 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -1.0098 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -0.1363 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -0.2050 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -0.9491 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 -2.0784 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 -1.2050 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 -2.1760 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -1.5280 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -2.2720 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 -2.5615 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 -0.2539 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.9166 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.1894 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 1.5143 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 2.7427 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 0.8579 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.3483 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.4320 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 2.1531 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 0.3959 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 2.0769 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 1.3327 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 2.0108 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 1.1401 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 2.1764 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 3.3825 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4706 3.4534 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 3.9202 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3866 -0.9450 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 0.6180 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 1.5693 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.5912 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -0.7436 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6541 -2.8347 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9891 -1.2800 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9571 -3.0078 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 -1.7402 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -3.0727 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -3.8669 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 54 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M END > 6604887 > 0.8 > 1 56 37 50 29 6 27 17 19 7 5 14 28 13 35 52 51 49 40 33 24 41 34 8 23 9 48 26 47 46 25 54 55 45 10 18 36 31 53 12 11 39 4 22 42 30 16 43 3 21 38 15 20 32 44 2 > 31 1 -0.68 10 0.14 12 0.42 13 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.81 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 7 0.27 8 0.27 9 0.27 > 7.2 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0064C85700000001 > 58.0523 > 40.596 > 10319926 262 16988299594435790037 10571361 74 17986380295318958935 10692045 39 14333141723459962268 10981352 41 18336263556957109339 11135609 127 10737279194866195183 117089 54 17840596898942948494 11763715 3 18266480770261274412 11796584 16 17970336023686772428 12422481 6 16199878275874066781 12596602 18 17775006825376772465 12623949 98 18410860983519557966 12633257 1 14476659911229373032 13150687 139 17532958176135096164 13533116 47 18342741861612610057 13551218 46 18411418445148580183 13782708 43 18334011674842401459 13911852 28 18341329998456265406 13955234 65 18200589340922313576 14211702 104 18263930015623591491 14223995 32 12822197221290031379 14251740 57 18335139808116218798 14251764 30 18340208492475280214 14556957 393 13912591741798496407 14950920 106 17846501465482842105 14951699 99 13038320624396784954 15352257 5 18334016086037675491 15475509 35 18343022211534456338 1813 80 17168137962083981533 18222031 100 17385999620149754877 193927 3 17821730572236847101 20505436 4 17058084665396149428 20691028 202 9511200559694759591 20715895 44 9151174242690028326 21150785 3 12613037236470945497 21315759 148 18410288125156199465 21623969 137 18410003369045553040 21682296 61 18410858737805815919 2303208 19 18409166606263185005 23559900 14 17531251716007052021 25122255 55 18040435529734699371 2748736 6 9367339302099744447 2916195 48 11095883774636944693 3089732 80 18333453144679645443 312425 54 18341899597720765825 33382 64 18412265046978044369 3610482 184 14346063167620806559 3663271 9 17560524014273318451 376196 1 10879995782735505541 3862424 121 17460344181135948883 4435113 14 18261691289236843571 46194498 28 17967813873257520468 465052 167 18201722834367440246 5104073 3 17846781784528281809 563151 74 17773586325052401648 7918774 8 18113058242325661541 7970288 3 18126284139032562542 86090 222 18040996280063752019 8863177 126 18410011026750734494 960060 61 13912592884017079597 > 497.77 17.58 3.39 1.63 12.91 1.54 -0.03 15.15 2.04 -3.92 0.06 0.49 -0.42 2.6 > 1044.976 > 280.5 > 2 5 10 $$$$