67848855 -OEChem-05032420153D 50 53 0 1 0 0 0 0 0999 V2000 -3.9767 -1.2847 -0.5596 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -2.1644 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -2.6705 1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 0.1619 0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 1.2542 -0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 0.1806 -0.5766 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3912 0.9308 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2973 1.0780 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 2.4076 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 2.4724 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 -1.2323 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8914 0.7247 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1455 1.1035 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.1569 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 -2.1075 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.9139 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 -0.0326 1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 0.3459 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -2.9630 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 0.5714 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3883 0.3183 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 -0.7074 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 0.6814 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 -1.4314 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 1.3674 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9505 -0.7283 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 0.6530 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.1327 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 0.5762 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1069 0.9559 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 0.8746 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 2.6913 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 3.1150 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 2.6871 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 3.2480 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -1.2179 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 -1.7076 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 1.5560 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.1432 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.2322 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -0.4760 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -2.7960 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -2.6758 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -4.0214 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 0.0119 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 1.6492 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -2.5099 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 2.4464 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8898 -1.2696 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8639 1.1830 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 67848855 > 1.4 > 1 46 63 36 55 25 49 47 31 65 71 16 21 56 45 43 20 54 2 58 5 14 24 61 48 57 40 64 59 6 66 22 13 8 15 38 27 33 60 35 4 11 18 72 34 42 51 7 28 41 29 3 67 53 19 26 30 32 50 10 12 52 44 70 39 68 62 37 9 69 17 23 > 31 1 -0.08 11 0.06 12 -0.14 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 0.08 19 0.28 2 -0.43 20 0.46 21 0.2 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 7 0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 21 22 23 rings 5 6 7 8 9 10 rings 6 12 13 14 16 17 18 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 040B4A9700000001 > 68.7745 > 35.595 > 10 15 13479131328245653236 10299344 5 18342459244712363199 10595046 47 18411420604921128433 11181472 205 17916597436425297953 11315181 36 18261393387011863201 11524674 6 16559030515561884063 11719270 70 17203331091684846799 11796584 16 17703509982089915486 12166972 35 18412546526714667185 12236239 1 18335137601083615193 12516196 113 17821444677607102285 12730499 353 18410012165402293288 12788726 201 16916795054403580283 13533116 47 18412543193571313592 1361 2 18334577988367145412 13835254 42 18187079508144405132 13914758 101 11311786068363651335 14251764 18 18060137652944242151 14675020 138 18200578281829328466 14933364 13 18411419523048266701 15183329 4 18131918143955034729 15352257 5 18413670210607951143 15419008 42 17838325286201455469 15419008 47 12175628343340166531 1577012 14 18411980257167653097 15799311 1 18343311374645506423 16993427 108 17026820855967805226 17844677 252 18335703793315481717 18335252 98 18335707182582345987 20157964 124 18335703862462070476 21150785 3 18334297586509740337 21792938 703 17241061984575888627 220451 1 18060698416463865207 22224240 67 16081365297597325321 22956985 138 16269139717695627102 23081809 10 18060693997122028037 23516275 137 17987259784014097463 23522609 53 18129124306231660329 23559900 14 18341606083982652081 23569943 247 17751634343228025171 255183 451 17700144201590196814 27425 322 17241052132015434290 3004659 81 18341894065433785418 3472631 163 16443356429100316228 34797466 226 17894914044121154036 4073 2 18187931745571841347 4098825 35 18410856530118688337 4340502 62 18059282258741404744 46194498 28 18337107865690405548 5758199 1 17603584153766180969 70251023 43 18190178971915165482 9831232 110 18196655098954454742 > 536.91 22.24 2.49 1.1 33.83 1.33 0.29 -2.21 -1.94 -4.08 -0.31 -1.06 0.07 -0.6 > 1147.517 > 299.7 > 2 5 10 $$$$