24789646 -OEChem-04252400563D 68 72 0 0 0 0 0 0 0999 V2000 10.1304 2.1346 -1.9508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 0.4840 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -1.9128 1.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2646 -0.9314 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.9117 -0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 5.3329 0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 0.0409 0.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -0.3469 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.7319 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 -0.1019 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -0.3801 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 -1.1630 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.0703 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -1.4782 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 0.9770 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3640 0.2233 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -0.4685 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.8705 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 0.9955 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1269 -0.3631 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 1.1815 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5091 -0.1772 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1282 0.5951 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.7665 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -1.6011 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -2.7591 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 -2.4998 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1183 -1.1024 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 1.3031 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -4.0723 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 -3.5641 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -5.1306 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 2.2695 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -4.8772 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 1.6907 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 3.6236 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1658 3.0450 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 4.0114 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 1.7497 -1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 5.6587 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.0110 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 -2.0343 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 0.9420 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 2.0742 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.7280 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -2.3515 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 1.7428 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 1.1581 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -2.4894 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -2.3131 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 1.4485 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6752 -0.9561 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -1.5879 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1028 -0.6304 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2060 0.7323 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -4.2950 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 -3.3944 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -6.1533 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 -5.7026 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6249 0.9705 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 4.3780 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1968 3.2765 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 1.0056 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 2.7063 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 1.4057 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5405 5.3080 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1364 5.2998 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9267 6.7510 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 2 0 0 0 0 3 24 2 0 0 0 0 4 28 2 0 0 0 0 5 33 1 0 0 0 0 5 39 1 0 0 0 0 6 38 1 0 0 0 0 6 40 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 34 59 1 0 0 0 0 35 37 2 0 0 0 0 35 60 1 0 0 0 0 36 38 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 24789646 > 1.2 > 1 39 20 127 111 24 36 103 10 58 51 63 74 15 4 141 135 40 78 94 114 60 125 101 95 113 98 9 119 27 35 73 115 28 133 89 16 33 34 116 82 52 102 68 128 79 31 21 126 139 130 99 11 120 66 77 75 96 104 8 7 117 106 42 108 134 123 50 25 138 41 23 65 124 43 92 91 64 61 93 55 72 107 56 136 53 121 19 129 6 14 100 88 110 90 44 22 47 18 109 140 12 80 30 137 3 76 67 112 131 69 81 49 70 5 118 59 32 17 85 46 37 57 2 97 105 45 54 62 132 87 83 71 38 48 122 84 26 86 13 29 > 52 1 -0.18 10 -0.11 11 -0.51 12 0.37 13 0.37 14 0.3 15 0.3 16 0.1 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.63 25 0.36 26 0.09 27 0.09 28 0.54 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.57 40 0.28 5 -0.36 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 7 -0.84 8 -0.66 9 -0.73 > 10.2 > 13 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 10 11 25 26 27 28 rings 6 16 19 20 21 22 23 rings 6 26 27 30 31 32 34 rings 6 29 33 35 36 37 38 rings 6 7 8 12 13 14 15 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017A428E00000001 > 155.0013 > 66.021 > 10050765 1 18411136888615463750 100830 39 18410853282785639958 10190206 1 18410564077548175047 10411042 1 18051129496060409375 11103572 95 18269829836558180530 11181472 205 18259991449583027300 12082328 90 18413386562478035342 12107183 9 18047179765918229370 12133447 93 18412555306386481932 12522641 68 18201432516121873079 13383668 90 17131822206448804927 14040221 137 18269007397686391585 14040222 383 18339919330082532521 14150022 121 18408882970696495622 14747282 140 18188205400146855997 15183329 4 17749099029092657570 15328684 2 17968919943479329200 15347591 1 18411982430427055254 15400415 2 18123468272611057537 15419008 91 17774709957912792288 15439362 3 18125443012336458103 15461852 350 18340773745259302502 15554971 5 17894624899493057542 15604295 49 18270956981973948936 1577012 14 18259985986120772020 15876981 60 18262519320640362447 15890870 6 18268145363032259545 16126227 98 18340208467212216681 16989713 51 17845365720894597718 17686467 74 18043528524489029938 23522609 53 17822870753231618636 24771293 8 18186805799316897692 249057 25 17895481431545737534 4073 2 18411140199734243854 4353968 344 18200869681605489727 4403749 210 18263362495851275957 44280117 145 18339361976217887158 44802255 64 17489583459239859615 44880568 143 18412271657866558444 4516262 110 17968370140183565867 5028188 123 18409739478772533692 6376802 90 18342747282036028159 6698420 124 18056207864609848369 6700243 42 17768848525311908823 99344 41 18410009919435311530 > 770.8 30.39 6.72 1.09 90.62 2.16 -0.14 18.02 -1.52 -24.58 0.06 1.6 0.19 -3.78 > 1670.489 > 420.6 > 2 5 10 $$$$