60159766 -OEChem-05062421303D 45 47 0 0 0 0 0 0 0999 V2000 -2.5184 0.9169 -0.2422 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 -3.2113 0.1753 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 1.7113 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 -0.2172 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.6908 0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 2.2838 0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8543 0.3587 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 0.3696 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 2.0425 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -0.5920 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.5709 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 -1.9618 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -0.1022 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 3.7853 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 -2.8420 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 2.3842 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 -2.5098 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.6641 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1351 -0.9822 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -2.3522 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.6977 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 -0.5531 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -0.1629 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -1.8411 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1999 -1.0606 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 -2.7389 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -2.3487 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.2441 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -0.0434 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 1.4967 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 2.8477 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 0.9628 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 4.6505 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -3.9121 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 -3.6051 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -2.2278 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -2.1606 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 4.4196 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 -0.6005 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -3.0372 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.0134 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 0.8152 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -2.1581 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 -0.7585 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -3.7419 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 41 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 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 60159766 > 1.2 > 1 14 77 21 82 10 64 59 43 37 3 75 9 15 42 47 88 57 91 33 50 51 68 44 12 67 89 6 55 45 35 24 53 13 86 81 63 90 19 72 30 39 92 22 66 29 25 5 62 46 83 17 61 73 80 38 40 34 49 36 28 70 52 8 54 76 56 16 48 58 31 65 74 69 20 32 26 85 71 23 4 27 60 7 79 78 18 11 41 2 84 87 > 38 1 1.09 10 -0.14 11 -0.04 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.05 17 0.14 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.71 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.28 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.57 7 -0.55 8 0.25 9 0.29 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 3 11 14 16 18 rings 6 10 12 13 15 19 20 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0395F71600000001 > 57.1634 > 40.616 > 10319688 140 18190746529836122140 10533779 47 17971773297051594899 10571361 74 17841143674170800447 11135926 11 18122616417223824244 117089 54 18335991925391553931 11963148 33 18337098082129970798 12107183 9 18342751689347291465 12166972 35 17603592928157429182 12342043 65 17968944227219132065 12422481 6 17846783996583969823 12633257 1 15769768095884137097 12643181 29 18190453866173764397 13103583 49 18059866029884465489 1361 87 17604151536220849547 13690498 29 18041278764210220244 13782708 43 17822004320066109146 13911852 28 18411133658340452285 13955234 65 18053663856522853416 14123256 34 18409170987309382734 14251764 30 18408324388719312051 14420673 8 18335986389842515875 14429380 30 18409167684569326306 14528608 73 8790619086980332265 14866123 147 18268149747834990705 14950920 106 17203322360116346091 15250474 111 17768807912148279159 15475509 84 17775292646492193809 15510800 12 18334283288869469711 15728490 83 18192432974345992578 15803439 3 13912332269896896152 16110190 28 18273494593504407390 16728300 4 18127699434416136359 17138139 8 17749667390509570098 17492 89 18266739259136297901 19246450 95 18055652633446108937 20165401 70 18196093468358086303 20398071 356 18408042926796587627 20775530 9 18409720755680930094 21130935 74 18121226643907326491 21682296 61 18334859459238792763 229767 44 18130787871550783463 23424784 1240 18128540367126289862 23559900 14 18339349864499990797 2747138 104 18271518707755221304 2748736 6 9799691476403111466 3089732 80 18335420170680848342 32027 91 18338789117801112141 3421961 26 18340766048013438528 3737641 26 18409444812632841149 3862424 121 16517117192230121651 439807 62 18187649067877394734 4435113 14 17606414391027264267 474113 269 18200867509507319103 484985 159 18193274079271627329 5104073 3 18131355215076218753 513202 73 18259989288855930533 5309563 4 18411134723212812294 54583773 228 18335708201402705598 56633871 153 18342457080006947071 636775 8 18267593412780097534 6431902 208 18339072705701532526 7970288 3 18409728443735888474 86090 222 17531808094776302419 8863177 126 18408885156850478196 9555976 147 17417266441410640779 > 523.76 17.92 4.75 1.18 5.93 1.64 -0.06 -21.76 4.72 2.77 -0.23 -1.69 -0.27 0.94 > 1119.951 > 293.3 > 2 5 10 $$$$