59192163 -OEChem-04242400023D 48 51 0 0 0 0 0 0 0999 V2000 -4.7172 1.0508 -0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 0.8793 2.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 2.3309 0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 -1.3791 -1.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 3.1225 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 2.5727 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 0.5651 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0806 -0.7618 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -0.1013 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -0.7565 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 1.2463 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.8790 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 2.7550 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2004 0.5745 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 1.5503 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 -0.0822 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 1.3679 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 2.2440 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -1.4403 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.2424 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 -2.8479 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 -2.0830 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -1.2571 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3013 -0.5305 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 -2.5598 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -1.8332 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1649 -2.0227 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -4.2404 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4064 4.1430 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 3.1786 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 2.6319 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -0.1106 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 1.7324 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 3.2934 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 1.0521 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 -0.0662 -2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 0.8516 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 2.3885 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -1.4720 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -2.6123 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 -1.0650 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0443 0.2563 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 -3.3424 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6105 -2.0447 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -2.5063 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -4.3915 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 -4.4457 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -4.9746 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 59192163 > 0.8 > 1 63 96 31 44 19 93 14 15 13 53 89 47 74 48 73 59 46 23 65 29 62 76 16 64 21 17 83 36 82 22 3 94 71 90 30 80 6 91 12 51 32 10 18 37 33 38 95 88 87 60 4 49 42 25 35 81 57 8 92 50 11 27 39 28 45 58 54 61 77 68 86 9 75 34 55 70 84 26 24 52 7 20 72 2 78 85 79 40 66 5 69 41 67 56 43 > 42 1 -0.17 10 0.31 11 0.54 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.14 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.44 6 -0.14 7 0.09 9 -0.15 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 20 21 23 24 25 26 rings 6 4 8 10 19 22 27 rings 6 6 12 13 15 17 18 rings 6 7 8 9 10 14 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0387336300000001 > 90.1331 > 40.629 > 10074138 170 17201940145484347985 10169797 241 17917995027298958380 10554248 39 15358262572856321130 10571361 74 18191578649869924818 10622 236 17460856415967333426 10864689 126 18335412492229187835 11135609 12 18271235114737628624 11607047 191 16339504016525000873 11646440 116 17203608173210790546 117089 54 18045507667068794619 11756154 5 18342167865240653966 11809386 21 18337669702899624481 12166972 35 17968099749931611534 12342043 65 18271236214117608673 12633257 1 14979953718039404009 12643181 29 18337665318096574917 12717326 120 18334846248088436626 12895837 130 8142075460355682993 13008946 335 17270063614310026289 13103583 49 14189279470403718196 1361 4 18265053724579615667 1361 87 17677616543929041827 13690498 29 17968093088928601797 13782708 43 18272929423274141018 13911987 19 13767923508143131345 13947930 73 18201996672360023086 14068700 675 18259987063166495132 14251751 18 18411133649455014452 14251764 30 18335982068884129951 14420673 8 18410575111467000507 14647877 103 10519983790301397866 14950920 106 14907601467774928215 14951699 99 10663820793102476274 15131766 46 12540959752645315837 15183329 4 16950566554420290138 15230672 131 18261103020977920835 15461852 350 18261673680724614746 15510800 12 18130790040308216791 15530120 55 17241056525345408287 15803439 3 14562528500825361321 16120349 21 18412550895202231337 16991981 162 15504591073184844399 17138139 8 18040428885135326618 17627616 140 18044933476526511787 17686467 74 18271798005331764744 19438510 23 10375875181851520173 20156587 161 16265431434428125559 20621476 21 18412544331864240907 20775438 99 17461163432982573120 21095086 4 18337115678394964835 21196832 93 18335144241076642034 21307412 95 18335969936170965327 21344244 246 18263370334399031500 21585481 104 15864617363823295319 21796203 349 17060339673539290304 22122407 14 11887371652023772382 229767 8 18046352096262336339 23379529 103 18265050422092364177 23559900 14 18340758343238060305 270888 7 9151178649147301049 2747138 104 17775280527037872056 2838139 119 7853585569390166297 32027 91 18269267027968849229 3862424 121 17460611448729947243 392239 28 15410600480982962784 4107672 100 17677044647732712341 4330586 98 17459766988923020826 439807 62 18334859428746578359 44062 13 18335696144532518277 4756326 101 14763797305026713787 484985 159 18340771456068114145 5104073 3 17846500339442502840 54583773 228 18409735085005262788 58902169 19 17096091286132118086 6009941 240 17345194398121462968 636775 8 18270971150959775526 6700243 42 18053692216634657828 7970288 3 18410854334862678051 8863177 126 18341046410376912953 9849439 229 9871480815558087245 9980921 52 17484224625052383975 999808 66 17989486295011578350 > 554.53 20.9 4.15 1.44 9.97 1.2 0.04 24.27 1.64 -5.91 -0.46 1.43 -0.3 1.23 > 1224.75 > 296.7 > 2 5 10 $$$$