42628138 -OEChem-03282404063D 40 42 0 1 0 0 0 0 0999 V2000 -0.2260 -4.2077 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9436 1.7731 -0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 3.5728 1.3839 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.1766 -0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1194 -0.2628 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -2.2630 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -1.0538 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -0.3872 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -3.0368 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -2.3362 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -0.3535 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -0.4050 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.3562 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 0.3210 -1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 1.0819 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 0.7906 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -0.8394 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 1.0644 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 1.4485 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 -0.1811 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 0.9626 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 2.6208 0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 2.5111 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 -1.6836 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 0.4191 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0192 0.3644 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -1.8491 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -2.9661 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -2.9032 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.9791 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 0.3827 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 0.3036 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 1.6372 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.1697 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -1.7260 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -0.5586 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 1.4647 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 3.0134 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 1.8503 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 3.2940 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 22 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 42628138 > 0.6 > 1 43 39 36 25 11 40 6 38 2 32 21 26 8 41 20 16 30 13 18 44 5 14 4 37 23 31 9 29 17 42 34 27 7 33 24 12 10 28 22 3 15 35 19 > 32 1 -0.57 10 -0.14 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.07 2 -0.36 20 -0.15 21 -0.15 22 0.48 23 0.28 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.14 5 0.14 6 0.06 7 -0.17 8 -0.14 9 0.49 > 3.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 11 16 17 19 20 21 rings 6 4 5 6 7 9 10 rings 6 8 12 13 14 15 18 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 028A742A00000001 > 68.6483 > 30.448 > 10319926 262 14201676395213043213 10411042 1 17325491501892218266 10928967 22 10592046851342447084 11049842 53 16913122539944803719 11135609 201 18412268346008677153 11720765 8 17555464929488463046 12363563 72 11023823989559183647 12390115 104 18334305283138717927 12403259 118 16950285143414200607 12633257 1 17822289145444443372 12892183 10 13262405470107496527 13103583 49 11819266720355792647 13540713 5 18197481936810783807 13583140 156 15430034387621433029 13590594 115 17399234153328187891 13878862 14 17683792217295646829 13899415 180 11239990136249292563 13955234 65 17899420787976270163 14251764 38 18198341956155646984 14251764 75 17984995799699648481 14739800 52 18269816731984576656 14790565 3 18335428949652576052 14848178 96 18336543828725350485 14950920 106 13623529069213536548 15188451 53 12107797332487374137 15348495 7 13045943516578253644 15842332 3 18054206762686310735 17780758 139 12107777510722355301 17980427 26 18339068277511636126 1813 80 10231752314268812395 18222031 100 10015575091026605343 18608769 82 18268432502759162027 19752476 56 18270684156105907814 19784866 34 18336266756290519811 204376 136 18113897156681351535 20693207 138 14404312085156076935 21401589 2 18186526514018978033 21424621 283 18410858754605851152 21756936 100 18412831291493245483 22950370 63 10087639338116684718 23559900 14 16985742005661757431 23569914 152 17055018913724561308 23569917 315 18187639210865414067 23929065 36 17978494657694862218 283562 15 18262799708996160707 2838139 119 18202560705183136092 312425 54 12107781908706037316 312425 83 17632021840448537341 314173 85 10303816470900659263 351380 3 11167944683725090996 38570 142 18125461734198634245 4144715 1 17974575994823352688 469060 322 18042422373095191451 474 4 18261110721490357111 5104073 3 18113620062333796266 5252454 2 18198056985312785121 5283173 99 18202001062164472800 543368 44 18343017792461924093 56633871 153 8430324562639158093 57634706 229 18265074538022910968 59755656 520 18261667151578318182 6034566 193 17968958481624952045 6058803 2 18053363428778111623 6328613 192 18189056563980765036 633830 44 18340487751291265887 636775 72 18198900495763569176 7288768 16 18114472184367250163 7808743 9 18409165545348416160 7970288 3 9943802287665180388 8863177 126 13038035902614332789 9981440 41 18187082862560673435 > 456.61 13.51 3.65 1.36 7.15 1.2 0.28 -15.33 1.72 -1.87 -2.41 -0.32 0.03 -0.9 > 989.083 > 246.5 > 2 5 10 $$$$