18830725 -OEChem-05052423073D 52 54 0 0 0 0 0 0 0999 V2000 -4.3173 -1.2041 0.5149 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.7833 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -1.5649 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 -3.0372 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 1.9193 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 3.1729 -1.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -0.8294 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 0.0953 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 1.4914 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 0.1145 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 2.4939 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8435 1.1168 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3201 2.5115 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -1.2415 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.1505 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -3.5044 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -2.5558 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -3.7676 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 1.3058 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -0.2013 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 1.1167 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -2.2021 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3965 0.1251 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 2.6192 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 -0.1069 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 2.1546 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 2.9117 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 -0.2791 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 1.8265 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 1.4832 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1096 -0.8894 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 0.3595 2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 2.2375 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 3.4958 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5166 0.7785 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 1.1568 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 2.9093 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 3.1884 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.4135 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -1.7984 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 -4.2145 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 -4.7241 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -0.2057 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 3.3845 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 2.5889 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 2.9392 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0541 0.3940 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 -1.1688 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4756 0.2916 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 3.0209 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 3.8656 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 2.5778 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 18830725 > 1.2 > 1 51 43 19 56 49 20 12 16 29 50 27 39 26 45 35 21 55 40 36 14 8 41 23 46 25 33 58 17 57 22 60 44 31 4 10 54 18 32 28 24 42 37 38 34 48 53 15 5 6 52 3 59 2 7 30 13 47 9 11 > 25 1 -0.08 14 0.46 15 -0.04 16 -0.15 17 0.05 18 -0.15 19 -0.18 2 -0.56 20 0.1 21 -0.09 22 0.71 23 -0.14 24 0.18 25 0.18 26 0.81 27 0.28 3 -0.28 4 -0.57 41 0.15 42 0.15 43 0.37 5 -0.43 6 -0.57 7 -0.49 8 0.28 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 5 1 19 20 21 23 rings 5 3 15 16 17 18 rings 6 8 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 011F558500000001 > 47.3601 > 40.598 > 10 15 18261396684380896794 10939801 23 18190463960075455772 11112241 14 17273954986731677513 12107183 9 18336251372546458298 12596602 18 17095520759819437106 12925494 130 17977664208551790509 12978246 48 18408603682391219420 13402501 40 18413388748114975480 13561361 72 18335419063217570188 14117953 113 18409450263484657420 14739800 52 18187922824840605602 14790565 3 18411705404123456832 14849402 71 18264774260159906618 15776043 110 17968642828142746642 16067690 210 18040707100184724480 18393751 57 18334579070414476755 19611394 137 17970360419291340843 20715895 44 18411698751709310144 21302155 148 18410014381521151732 21315764 268 18263079929403914702 21623110 236 18269563741262757537 23559900 14 17978508629028251463 24771293 8 18342463655970784969 2748736 6 18341324548338146984 2838139 119 18272082821075496150 3246875 12 18411703214180649051 3680242 22 18335704888716219792 4093350 32 16988294083449333245 474144 1 17460333250501865716 5104073 3 18118132372914459299 5219985 13 18271243919579016430 57307002 19 18336815446657814356 6176135 31 18410292536562385512 7808743 9 18340200894889455170 9981440 41 18335142011493244074 > 525.17 16.65 4.67 0.92 9.16 1.69 -0.07 -12.51 -5.65 0.63 0.86 0.54 -0.15 1.24 > 1095.46 > 299.9 > 2 5 10 $$$$