44246600 -OEChem-04242421253D 42 44 0 0 0 0 0 0 0999 V2000 6.0967 0.3388 -1.1225 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 0.1179 -0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 1.3975 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 0.8437 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 2.0791 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -0.8732 0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -1.3661 0.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -2.9665 1.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 1.4438 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 0.3377 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.7807 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 0.7183 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 0.3126 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 2.4192 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6835 0.0120 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.7360 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4836 0.5362 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6048 -0.1235 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -0.4354 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 -0.9598 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9423 0.2627 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.6594 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -1.3059 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 -1.1743 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 0.9932 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 2.4952 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 3.3830 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 1.3764 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 1.1195 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -0.6509 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -1.5402 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7605 0.8672 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6650 0.8080 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 -0.6813 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4141 -1.9989 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 -0.5080 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 -1.8664 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -3.2479 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -3.6033 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 -1.0026 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -2.0072 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -1.4292 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 22 2 0 0 0 0 7 18 2 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 29 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 44246600 > 0.8 > 1 122 112 101 4 42 110 43 48 95 91 8 50 28 65 3 92 17 119 62 47 107 106 81 58 55 109 51 88 23 97 94 30 83 115 14 19 69 85 113 59 100 63 56 52 73 96 26 118 7 10 75 87 2 13 21 46 41 89 38 102 40 82 31 27 54 45 104 116 67 49 74 90 5 78 117 33 9 111 53 6 120 24 37 66 11 32 34 80 57 60 18 93 20 77 76 84 61 86 29 99 64 108 121 72 12 35 105 22 114 98 79 25 36 39 103 70 44 71 15 68 16 > 31 1 -0.33 10 0.11 11 0.23 12 0.57 13 0.12 14 0.04 15 -0.14 16 -0.14 17 -0.15 18 0.41 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.72 23 0.14 24 0.23 27 0.15 28 0.37 29 0.15 3 0.05 30 0.15 31 0.15 38 0.4 39 0.4 4 -0.55 5 -0.57 6 -0.57 7 -0.62 8 -0.9 9 0.32 > 5 > 10 1 2 acceptor 1 24 hydrophobe 1 4 donor 1 7 acceptor 1 8 donor 3 3 5 14 cation 4 6 7 8 22 cation 5 3 5 10 11 14 rings 6 13 15 16 17 19 20 rings 6 6 7 10 11 18 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02A3264800000001 > 59.9898 > 50.879 > 10 15 13470682638485829922 10299344 5 18343869926599389231 10554248 39 12253274802964658979 10622 236 18119798115159931450 10693767 8 18339929191612455854 11545043 162 15841835538402972059 12107183 9 17907298750297811089 12166972 35 17632297899355800265 12236239 1 18131917074028513137 12592606 108 18131631193201204231 12596602 18 17346314929308070787 12730499 353 17748829635389159712 12788726 201 18059301959002433889 13167823 11 18343017822378540653 13533116 47 18409163320813514315 13540713 5 17827083905764213976 13668630 136 18273495689058470199 13968360 50 17603866685795567474 14251764 18 17918276484404924357 14576447 43 18410009910634055656 14617045 38 18187089450745073363 14767858 380 18260842484066868948 15183329 4 18342453734448781149 15188451 53 15554151667344786757 15250474 111 18270952536139211935 15348495 7 13686288119570099695 15537594 2 18411980256318521927 17134984 74 18260260893053984986 17349148 13 17489306421475846749 17844677 252 18259701203645301725 17857418 61 18272082803947978107 18681886 176 17775001319249914376 19489759 90 15698285504316087689 20645477 70 18040713658140498528 21150785 3 16298389089221328643 21267235 1 18342184353377360792 21344244 181 18200046062394037078 21521239 73 18410018711396929422 21521721 280 18260835947090149484 220451 1 18412547617830649043 22061861 79 17821721733125333227 221357 26 18186235125894309709 22956985 138 17273153292616004839 23035841 295 17989209234965946175 23522609 53 18056510367594251985 23559900 14 18114748251490011585 23569914 152 16960366351446202215 3004659 81 18272368685028527361 3411729 13 16485549130700787576 345986 75 18271235006893772992 34797466 226 15936700323884994031 351380 3 18201717349124581647 4073 2 18194962074474980569 46194498 28 17167865283300292588 465052 167 18131634521104325021 5104073 3 17131271398130519587 5281201 14 17821721724192787085 559249 180 17704073997843780077 960060 61 18334293192911196869 > 462 19.07 1.99 1.29 10.84 0.2 -0.01 7.01 -4.27 -2.28 0.32 0.42 0.43 -2.14 > 983.9 > 260.4 > 2 5 10 $$$$