32213557 -OEChem-04192407303D 48 51 0 0 0 0 0 0 0999 V2000 -1.4357 0.2754 -0.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 0.0250 -1.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -1.7249 0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -0.6020 0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -0.7554 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 0.3355 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -0.9220 -1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 0.8071 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 -1.5655 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 0.9691 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 1.8850 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 -1.8922 -2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -0.8789 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 2.0485 1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2995 2.4977 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -1.4421 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -0.8838 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 -2.4151 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.1899 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -2.1360 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 0.0894 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8037 0.2428 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 0.8204 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 0.5016 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7583 1.6569 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 1.3380 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 1.9155 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -1.8171 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 -2.5180 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.1378 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 0.6317 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2654 2.2355 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 -2.9012 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 -1.6536 -3.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -1.9007 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 2.5410 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 3.3378 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -2.6593 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -3.3948 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.6153 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -2.9028 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 1.0804 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -1.1081 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1466 0.6270 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 0.0480 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6275 2.1066 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 1.5356 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1341 2.5657 -1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 32213557 > 0.8 > 1 57 83 86 60 84 33 31 112 18 38 74 96 110 23 28 48 115 50 77 106 5 76 3 54 111 41 92 61 15 67 75 62 59 39 108 81 93 2 105 78 65 73 40 43 116 102 11 47 114 82 37 99 98 21 66 13 100 90 29 56 24 89 46 16 109 85 27 87 101 69 58 104 51 42 103 19 95 91 55 94 20 49 113 79 44 4 45 63 7 68 30 53 35 22 10 71 14 88 6 36 32 25 97 72 17 8 64 26 80 107 9 12 70 34 52 > 42 1 -0.57 10 -0.15 11 -0.15 12 0.18 13 0.57 14 -0.15 15 -0.15 16 0.12 17 0.1 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.55 30 0.27 31 0.15 32 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.18 7 -0.33 8 -0.15 9 0.24 > 6 > 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 cation 1 4 donor 5 2 5 6 7 8 rings 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 8 10 11 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01EB8A3500000001 > 82.4924 > 50.839 > 10 15 16153429463061290110 10454371 7 17704077278355568337 10554248 39 18338222761796824278 10906281 52 18335989705040836698 10930396 42 14345790527655561493 11475781 23 18201444692723103398 11963148 33 10519722051042978948 13668630 136 12679170614281550981 13690498 29 17345742140265595583 13782708 43 12535631565971910650 14118638 360 18342733023213869807 14150022 121 18042702748681847507 15064981 113 16987145017000884901 15064981 194 18202282537900864729 15183329 4 17203613661978281506 15326921 28 11604190143452927583 15348495 7 14273742875675424172 1577012 14 18410291411211862514 16992610 120 15554175771160370057 16992752 21 18200025279157808191 17780758 139 12324238356952090375 17913733 40 16226046665198838418 21033648 29 16588299424725088695 21033650 10 17489878124383005963 21298829 104 18261395572570143876 21585481 151 11314572201022667160 22002106 203 11743574129263751516 22061861 79 14333403441423456651 23081809 10 18412254034982961122 23522609 53 18341059522922857856 23559900 14 15626215840629312771 24771293 8 18340481288146661656 255183 313 15502381148864802011 2748736 6 18260263075392554608 312425 54 12685078272909046888 328310 630 18259985985023656309 394071 54 17894634742861813726 397830 11 15140970581766675600 406291 66 9222934960036244393 4073 2 18113621187990261395 4169191 19 17968094252748122660 4340502 62 15140675887360611480 445580 37 17917993871562437137 44880568 143 17060061466974819536 465052 167 11167951277559835938 504843 32 18041562545579743803 5104073 3 17530684320646461530 5364581 5 15575294201577204773 543368 44 18409166610821850803 5718773 13 10592043540259673904 5758199 1 18334013899999159032 5911458 16 18411144614543996681 5937810 71 18130234843092998760 59682541 52 17560810884045762918 6036956 94 17907580229844795753 6328613 192 18411420600668125552 6608658 132 18201717328103867665 9953998 17 13912321279297000757 > 534.83 23.72 2.49 1.82 20.18 0.06 -0.83 17.9 -5.32 -1.37 0.43 -1.12 -0.15 -4.48 > 1176.023 > 287.7 > 2 5 10 $$$$