46500447 -OEChem-04192417093D 51 54 0 0 0 0 0 0 0999 V2000 -0.1466 2.2315 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -4.9733 0.0185 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2765 -3.8465 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 -2.6508 -1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -2.6539 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -1.0480 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 -3.8908 0.0130 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2175 0.1792 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 0.7491 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -0.2207 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.8558 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 -1.4037 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 0.3155 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -2.6696 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -0.3024 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 2.2708 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 -1.5616 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -2.7258 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 0.9786 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 2.9513 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 2.9636 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -1.6560 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 4.3247 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 4.3368 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2144 5.0174 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 0.3259 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4198 -0.1022 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -0.6039 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 1.6912 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1943 -0.1687 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4401 2.1266 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4798 1.1966 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -2.0365 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -1.7089 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 0.6041 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.6795 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 2.4264 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 2.4482 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2771 -1.8234 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2512 -2.4791 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3721 -0.7404 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 4.8546 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 4.8763 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 -0.8346 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 6.0867 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -1.1845 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 2.4413 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0156 -0.8809 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6628 3.1895 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5115 1.5357 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 -3.6145 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 33 1 0 0 0 0 4 51 1 0 0 0 0 5 33 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 44 1 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 48 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 46500447 > 1 > 1 20 5 9 18 12 8 11 3 7 15 4 13 17 10 6 14 16 2 19 > 47 1 -0.57 11 -0.05 12 -0.15 13 -0.24 14 0.13 15 -0.15 16 0.05 17 -0.14 18 -0.15 19 0.71 2 -0.52 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.3 28 0.09 29 -0.15 3 -0.52 30 -0.15 31 -0.15 32 -0.15 33 0.63 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 42 0.15 43 0.15 44 0.37 45 0.15 46 0.06 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 6 0.03 7 0.91 8 -0.37 9 -0.51 > 7 > 15 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 acceptor 3 4 5 33 anion 5 6 10 11 12 13 rings 6 10 12 14 15 17 18 rings 6 16 20 21 23 24 25 rings 6 26 28 29 30 31 32 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 34 > 02C58A5F00000001 > 97.3524 > 76.363 > 10050765 1 18266459995419326899 10169797 241 18195268795106504702 10411042 1 18122344567384627522 10595046 47 18340769368682320541 11062273 19 18337122228420376092 11136131 41 18118672456256651522 12107183 9 18125729994052144761 13692114 37 18051122898567857290 13785724 45 18055080860632738007 14068700 675 18270963445181837000 14068700 686 18120097432015780019 14790565 3 17833835249775116093 15183329 4 18336544920380435699 15361156 5 18040727961019955909 15439362 3 18266741479962444428 15927050 60 17981043330512070164 16991971 28 18272101457286552270 16993427 108 17751340800105219722 17844677 252 18411425012253945297 18681886 176 18413102862460053170 19319366 153 18055349394894169125 19427546 62 18265333000501454720 20028762 73 18272089392307394118 21049683 271 18334582317953032644 22311459 1 18410293580049189918 23559900 14 18411131416562624849 24771293 8 18129359636743555816 3004659 81 18335699429865709353 3178227 256 18411425016158204434 4073 2 18260834825744892067 4144715 1 18333737922997916305 5104073 3 18341056298151433689 6695519 79 17838076036311502547 67856867 119 18412826906400363825 9555976 147 17846509115104731833 9962374 69 18411410722760335095 > 629.85 18.66 6.36 0.83 35.32 1.5 0.02 -5.37 0.14 -10.13 0.05 -0.32 0.59 -0.26 > 1398.974 > 336.6 > 2 5 10 $$$$