59444387 -OEChem-12282220033D 50 51 0 1 0 0 0 0 0999 V2000 0.4124 1.5743 -0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 -2.0935 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 3.0996 -0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.6223 -1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -0.7006 -0.8081 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8365 -0.3697 0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8767 -0.4888 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 0.9543 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 0.8624 1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.2568 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 1.4772 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -2.1070 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 0.7199 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -1.1331 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 2.7228 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -2.2566 -2.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 0.8203 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.0559 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -1.0327 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -3.1686 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 0.0277 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -1.0647 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 1.8415 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -0.9945 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -0.0252 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -1.1725 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 -0.7277 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -1.1571 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 1.6083 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 1.0027 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 1.2620 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 3.5381 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 3.0555 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 2.5492 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -1.7584 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -1.8115 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 -3.3070 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 -1.7155 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -4.1785 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -3.0695 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -0.0850 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 1.0155 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 -0.9683 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -2.0573 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 2.1837 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 -2.6053 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -1.1256 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -0.0302 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5875 -1.7832 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 3.7808 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 23 1 0 0 0 0 3 50 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 59444387 > 0.8 > 2 6 15 8 12 13 16 7 1 17 10 9 14 5 3 4 11 > 28 1 -0.53 10 -0.14 11 -0.28 12 -0.28 13 0.08 14 0.08 15 0.14 16 0.14 17 0.09 18 -0.14 19 -0.15 2 -0.53 20 -0.3 21 0.14 23 0.63 3 -0.65 31 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 45 0.45 46 0.45 5 0.14 50 0.5 6 0.28 8 0.14 9 -0.29 > 5.8 > 8 1 1 donor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 6 10 13 14 17 18 19 rings 6 5 6 7 8 9 11 rings > 24 > 2 > 0 > 0 > 0 > 0 > 1 > 25 > 038B0CA300000002 > 57.6834 > 40.653 > 10165383 225 17986674968766657664 10366900 7 18338535091860163422 10498660 4 17967811592302753741 10871710 139 16752409613930800644 10906281 52 18116167729844547321 11582403 64 17759191402825857052 11640471 11 15358849818869893622 11759241 127 18339639052789221653 12236239 1 15841283592419500736 12592029 89 18202846556631255538 12730499 353 18271535289516617035 13009979 54 15337171688924730134 13134695 92 17981876455262193398 13140716 1 17605850337419832217 13224815 77 18335699408132416173 1361 2 18127406976305404349 14659021 117 16181309418266934558 14787075 74 18263638627466411009 15324884 4 17906199556550381698 15420108 30 16320108008292094435 16752209 62 17530689783976184153 16945 1 17896600772673502392 17349148 13 16225765194823062387 17980427 23 17679859598687703964 19049666 15 18265061232219281504 20510252 161 18260547818523548793 20600515 1 17460310186200203697 20645477 70 18060146409728768646 20691752 17 17168719504744740912 21285901 2 18261114080286528407 22182313 1 18187083910759202101 2260408 40 17982768365446014443 23402539 116 18042680774790136827 23526113 38 18267604419905382378 23557571 272 18186806863593125893 23558518 356 18194414290114956552 23559900 14 18187932729393203884 238 59 18129652011693123020 2748010 2 18041850501645155497 4340502 62 17275099578536586874 495365 180 18131064961581428680 59554788 281 16877941646098363131 59755656 215 18410857672426742039 621550 34 18341610442772986049 6913067 236 18341317994144063795 7399639 24 18343011220418123545 81228 2 17968958417284864249 8272917 22 17560539303781982850 9709674 26 18262531307208185070 > 470.43 9.05 2.99 1.73 7.9 0.28 -0.03 -1.23 -0.33 -2.26 -0.81 -0.02 0.49 2.06 > 989.214 > 264.1 > 2 5 10 $$$$