49789628 -OEChem-05062415203D 46 49 0 0 0 0 0 0 0999 V2000 -5.7488 -2.5496 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -0.4446 -0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 2.7540 0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 0.9529 -0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -0.8264 -0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.5299 -0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -0.1390 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -1.5350 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 -0.2365 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 0.8127 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -2.5081 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 -1.2826 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 1.9278 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 1.9583 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 0.8095 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 0.7899 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -0.5628 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 3.1483 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 -1.1467 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 1.9980 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.2679 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 3.1704 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 -2.1284 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 -2.3236 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 0.1594 -1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 0.2504 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 -1.9021 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -1.5107 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.7358 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -0.5247 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 0.4405 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0316 1.7989 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -3.5177 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 -2.2370 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3453 -0.9824 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 -1.4036 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 0.3199 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 4.0833 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 2.0347 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -2.3078 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 4.1111 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5702 -2.6338 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -3.0110 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 0.2381 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.1562 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1204 1.1144 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 49789628 > 0.8 > 1 43 104 25 66 105 18 58 92 64 89 81 4 101 83 56 106 41 10 9 95 34 19 85 17 44 82 71 31 91 90 72 57 51 2 103 59 98 88 20 97 30 37 53 74 42 23 61 76 32 14 107 100 13 65 16 8 52 77 26 99 24 94 87 50 70 36 39 21 69 7 48 84 78 86 102 49 12 22 62 80 96 33 15 60 45 75 35 93 67 6 68 63 29 79 5 47 27 46 28 38 54 73 55 11 3 40 > 27 1 -0.56 10 0.3 11 0.28 12 0.28 13 0.54 14 0.09 15 0.14 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 0.14 25 0.26 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 0.31 6 -0.71 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 2 15 16 17 21 rings 5 5 6 19 23 24 rings 6 1 7 8 9 11 12 rings 6 14 15 16 18 20 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BABC00000001 > 44.5283 > 45.776 > 10050765 1 18411699885349516193 10411042 1 18412262813948380840 12166972 35 17967537848414434134 12293681 25 17751371791998000609 12422481 6 17060341807647075637 12633257 1 18271538537260628123 12760667 363 18413384324804880871 13103583 49 18130240302259500387 13140716 1 18271803463217365616 13402501 40 18408323311200069811 13540713 4 18266718286500833493 13740256 8 18410572868523316173 13955234 65 18127124405869999376 14251757 5 18187651327015102427 14341114 176 18411702127653863913 14866123 147 18268149761051929401 15042514 8 18196933271459380178 15352361 1 18410572881809287667 15475509 84 17846226553164160033 15927050 60 17838334443282544540 17138139 8 17894343376317562146 17909252 39 18412827984468654794 193927 3 18131072614706877524 20028762 73 18060131072522439767 20567600 70 18409161117347871442 21033648 29 17058909096625212843 21267235 1 18413111636561137502 221357 26 18334855043653820163 221490 88 18410289237436359521 22950370 63 18410577266511753085 23424784 1240 17900267695819466491 23522609 53 18120406256991609269 23559900 14 18336818784469551149 249999 5 18127685144342492144 3004659 81 18113894970664018299 329604 57 18408045100102650534 335352 9 18339637842283969917 3421961 26 18340483469140130921 439807 62 18186240619642634739 465052 167 18343586243867401694 484989 97 18261124014546403410 5104073 3 18202279182418590464 5486654 36 18411424973356497585 6371380 46 18338227160460344493 6669772 16 17979922928011386268 6823239 73 18410000048840693745 7495541 125 18409166623411412198 7970288 3 18339075986787936810 8863177 126 18336265755758714899 9709674 26 18190458458221583139 > 481.94 14.26 3.59 0.98 8.05 1.56 0.22 -13.4 0.79 -0.44 -1.19 -0.54 0.02 0.37 > 1050.672 > 262.7 > 2 5 10 $$$$