5281673 -OEChem-12061804023D 53 56 0 1 0 0 0 0 0999 V2000 -0.9217 -2.5874 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.8285 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -2.2213 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -4.5254 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -1.3581 1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.6615 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -2.3447 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.5830 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 1.4022 0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 4.1758 -2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 3.3930 2.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 4.6816 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -2.2243 -0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8547 -3.6159 -0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8288 -1.1633 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3284 -3.5986 0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3106 -1.2603 0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7946 -4.9277 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -0.2602 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.0533 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.1425 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4932 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.8813 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.0033 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.2381 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 1.5208 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 2.2559 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.6510 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.5961 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 0.7805 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 3.5504 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 3.1553 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 3.8026 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -1.9851 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -3.9482 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -0.1715 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -3.4142 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.6285 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.1528 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -5.7532 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -4.8793 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -2.3835 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -4.2571 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.6294 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 2.5933 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 1.7578 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 2.4551 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -1.1667 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.9040 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 0.7411 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 3.8788 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 2.8559 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 4.7282 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 32 1 0 0 0 0 27 46 1 0 0 0 0 28 31 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > 5281673 > 0.8 > 1 22 20 8 15 19 21 18 10 11 23 12 7 9 13 24 17 4 16 5 6 25 3 14 2 > 44 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 0.08 33 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 4.2 > 19 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 13 14 15 16 17 rings 6 22 23 25 26 29 30 rings 6 24 27 28 31 32 33 rings 6 6 19 20 21 22 23 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 195 > 0050978900000001 > 102.5985 > 96.528 > 10050765 1 18411417281723820902 10930396 42 17763427971894509560 11045515 52 18265047123267512327 11578080 2 13103443636851693217 12156800 1 18121465065350809313 12160290 23 18120968089931026545 12422481 6 17977142035339099265 12553582 1 18121240901932541758 12788726 201 18334565884869626898 13004483 165 18338792428704264050 13140716 1 17979353389608858562 13540713 4 18202565065202286422 13692114 37 18125137378347522781 138480 1 16465019710631575552 14028597 1 17677590104004366146 140371 6 18263649622619144374 14790565 3 18051132488676200893 14866123 147 18267024955539106618 15131766 46 14978251769045457088 15230672 131 17974581200361340246 15775530 1 17843985658039687294 15927050 60 17979354157638495055 17138139 8 17696145346207754669 17980427 23 17487072291041903995 19319366 153 17839168620136715965 20600515 1 18194699278216289383 20642791 13 18410009944714147774 21641784 216 18188505686605244388 21796203 349 17107379156214015898 23558518 356 18334018272434219074 23559900 14 17474098182572708059 255183 313 18340502071065756353 283562 15 18410005533624777939 3027735 51 18340763737447406527 3380486 145 18265341788184176395 350125 39 18340490071122549904 3886686 26 17905569309081343842 4015057 19 17760920045574553207 4409770 3 18334562560538552773 508180 173 18046882022528132143 5104073 3 18339631267115976784 6004065 56 17693081273098620838 653340 110 18411414003930499330 6669772 16 17693097357788094206 6677587 24 16018259703741574773 9777508 108 18339636750903243112 > 608.69 9.6 7.1 1.26 15.2 0.15 0.07 -0.86 0.71 -10.69 -0.79 -1.32 1.14 0.11 > 1344.399 > 322.9 > 2 5 10 $$$$