69945826 -OEChem-05092412283D 46 49 0 1 0 0 0 0 0999 V2000 -6.5560 1.8777 -0.4201 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 0.5446 -2.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.5022 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 -1.0780 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6023 -0.6242 -1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 3.6225 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.3013 -0.6448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 1.4823 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 0.1766 -0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1717 -0.9094 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -2.7332 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -1.3303 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -0.5850 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -3.0398 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 -0.5958 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.8537 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 0.2843 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 1.3486 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -2.3757 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -0.6779 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -2.1165 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -2.7689 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -1.0709 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.4769 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 1.7147 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 2.6984 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 3.0693 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 3.5594 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 0.0052 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 -1.7931 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -0.5772 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -3.1562 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -3.1833 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -1.2525 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -0.2595 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -4.1260 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -2.6154 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 1.6791 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 -2.8943 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 0.1369 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -3.6055 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -0.5589 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 1.3511 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 3.0873 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 3.7425 2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7159 4.6128 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 25 2 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 69945826 > 1.2 > 1 46 57 31 25 131 122 8 56 7 106 41 99 59 27 67 33 58 120 105 19 86 88 17 116 24 112 104 107 45 32 79 118 28 48 102 128 129 95 65 69 6 98 92 93 73 114 22 87 50 123 124 133 44 14 84 83 51 21 119 101 30 109 108 80 34 115 2 96 111 78 49 66 3 18 16 5 94 60 121 43 125 40 75 12 70 61 63 110 35 39 26 68 90 42 54 103 97 91 100 76 113 126 85 23 132 130 71 127 64 77 89 62 13 36 47 74 117 55 82 11 29 72 37 4 52 10 38 15 134 20 53 81 9 > 37 1 -0.28 10 0.14 11 0.3 12 -0.14 13 0.58 14 0.28 15 0.54 16 0.09 17 0.65 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.77 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.36 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.36 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 9 17 24 rings 6 12 19 20 21 22 23 rings 6 16 18 25 26 27 28 rings 6 2 7 13 15 16 18 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 042B49E200000001 > 71.7976 > 40.631 > 10498660 4 18128266777545529938 10673678 19 18341895169578107519 10675989 125 18413109433438626696 10763959 59 18339928108710692350 10928967 22 11311794859460327285 11211813 74 18263355907877911509 11720765 8 18058744494597760710 12047536 79 12901539144397299783 12422481 6 16950835930167809551 12633257 1 15358256108271144202 13150687 139 12246524974260327738 13965767 371 17968085465556700014 14187579 7 18271528602975483281 14251764 38 18409450254424963969 14347424 109 10665222653449170447 14468879 13 18261964058124408946 14739800 52 17968365763543235651 14790565 3 18339362938564666529 14848178 96 18410579474146081384 15082195 135 18269262466713334095 15475509 35 8934700215849492823 15721738 15 17917998247828026592 15979999 66 17767975225064009654 16708801 149 18337100190537108649 16988056 13 18269278959298444062 17959699 21 18411700954848516259 19053607 189 18336542832504811244 20691028 202 18197783198786496561 20715895 44 18411694370547191458 21388113 180 18410858801639598616 21968339 14 17703794726095673220 23559900 14 18130512955205586426 245318 6 18113912575566368013 25222932 49 11671497821419434748 2838139 119 18335414635111322191 312425 54 11314024661052597101 345986 75 12757142468058794238 34797466 226 18131637790081268175 376196 1 18409172120838565762 44317340 157 18341899546223453211 508180 173 18123769555854916514 513532 50 18131632253926147062 5223283 242 17339304216185307991 550186 72 18194120952997489875 550186 83 16515693229818601556 56633871 153 8790887385160889405 57091435 61 18335416868009013099 6036956 94 16963233232867230813 9849439 229 18261954158203529610 > 540.77 15.98 4.51 1.5 17.55 1.65 0.11 13.94 3.48 -2.1 -0.16 -1.5 0.06 0.54 > 1163.906 > 299 > 2 5 10 $$$$