58242810 -OEChem-03282412373D 45 48 0 0 0 0 0 0 0999 V2000 2.3794 -3.5869 0.7134 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 3.2975 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 0.7544 0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 -1.4443 -0.7187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -1.3626 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 -1.2320 0.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.9257 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 0.8871 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1905 3.1836 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 2.2000 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -0.5243 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -0.7657 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -2.0329 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 -2.3349 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -3.0061 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.6644 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 -3.6017 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 -1.9086 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 0.1408 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 1.0810 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 2.4073 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 0.5272 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 2.7938 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 1.8537 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 3.4123 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 1.8439 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 2.0052 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 0.8718 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 0.0590 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 3.1833 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 4.0700 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 2.3580 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 2.1932 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 0.0033 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -4.0061 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 -3.3857 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -4.5171 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -1.7880 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 0.8213 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -0.1948 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 3.8235 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 2.1545 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 3.3694 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3776 3.2257 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 4.4287 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 58242810 > 1 > 1 24 18 21 68 56 59 38 55 12 40 52 66 14 37 31 39 10 48 28 54 57 8 5 43 65 62 6 9 26 19 46 47 32 30 61 35 44 45 20 2 13 29 51 63 7 50 4 64 36 3 67 23 49 33 22 41 15 53 58 60 17 11 25 42 34 16 27 > 34 1 -0.08 10 0.28 11 0.41 12 -0.15 13 0.05 14 0.17 15 -0.15 16 0.16 17 -0.11 18 0.46 19 0.1 2 -0.56 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.58 7 0.37 8 0.37 9 0.28 > 5.2 > 8 1 2 acceptor 1 6 donor 3 3 4 11 cation 3 5 6 18 cation 5 1 5 14 17 18 rings 6 19 20 21 22 23 24 rings 6 2 3 7 8 9 10 rings 6 4 11 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0378B6FA00000001 > 83.3684 > 40.597 > 10670039 82 18337111288974727116 10871710 139 18340485698539439359 11059048 146 18046363073871223012 11513181 2 18201441397935257206 12107183 9 18337381631465044714 12788726 201 17833568055575039213 12925494 130 17904485095927498585 12978246 48 18410292484468909649 13398642 44 18042143074817957029 13590594 115 17615686237619210170 13617811 41 18122889087807123737 14117953 113 17691681186694941116 14251764 38 18267870664938344492 14251764 75 18270691878504884537 14466204 15 18337379526988805960 14790565 3 18411140242250828496 15142526 21 18187650167674307899 15320467 1 17401487542391146236 15475509 84 16962096891957805066 16760501 71 18337398132592102825 17974551 9 15000736519355004274 19930381 70 15382467693701434578 21315764 268 17973724671669145933 21864079 5 18409729568911883362 21987483 16 18188503389646813995 23227448 37 18412825768233777375 23559900 14 17702663225103999886 245318 6 17968957394813830964 24771293 8 18268971139446592362 338550 245 18334863835357196108 437795 96 17754450162621784141 474 4 18334570278516058410 5048184 11 18411421708632628616 5081480 168 17484844495599827278 5104073 3 18259701185922315298 636775 72 18053659468121298928 6371009 1 18192975227104578732 653340 110 18196643223765480832 6700243 42 17192390075026469070 7288768 16 17968099737179039643 7808743 9 18413385436531621099 79837 15 18116437127352331074 9981440 41 18262795306295661738 > 492.54 12.17 5.63 0.86 2.35 0.42 -0.01 -11.16 -1.19 -0.64 -0.08 -0.45 0.02 -2.5 > 1056.399 > 275 > 2 5 10 $$$$