52907899 -OEChem-04192417013D 36 38 0 0 0 0 0 0 0999 V2000 5.3962 3.2283 0.0977 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4857 1.4667 0.0766 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6299 -2.8497 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.7449 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 1.3950 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -0.4168 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 -0.9008 -0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -0.8861 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 0.0640 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -1.9286 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 0.7624 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 -1.7479 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.4902 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 1.4366 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 -0.8348 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 0.4595 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -3.1227 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 1.9104 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -0.3611 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 1.9805 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 -0.1662 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 1.0116 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 2.2701 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 0.1232 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4513 1.3414 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 0.3111 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 2.1481 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -1.9094 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.5965 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -4.1659 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -1.0596 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 2.7163 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -1.1106 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 3.2182 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7097 -0.5958 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5136 1.5675 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 24 2 0 0 0 0 21 33 1 0 0 0 0 23 25 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 M END > 52907899 > 0.8 > 1 40 43 20 32 6 41 9 47 33 30 35 28 14 34 4 10 42 5 36 44 29 26 31 39 17 22 27 15 16 38 45 8 46 37 24 18 7 25 12 23 11 13 2 21 3 19 > 36 1 -0.19 10 0.14 11 0.09 12 0.72 13 0.54 14 -0.15 15 -0.15 16 0.54 17 -0.01 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.37 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.49 8 -0.57 9 0.12 > 6 > 7 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 3 8 10 13 17 rings 6 11 20 21 23 24 25 rings 6 9 14 15 18 19 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03274F7B00000001 > 60.5281 > 35.522 > 10 15 18187087252312323867 10050765 1 18410855464482457103 10411042 1 17762056945520673995 10835480 77 18262796239047207141 11273773 38 18262524813898694236 12107183 9 18335973178745394162 12838862 33 18339344323459571976 12925494 130 18338231686659159312 13248334 5 18050568439502133615 13402501 40 18409729551748007301 13673619 4 11746933188008036350 14123256 34 9511457840423774733 14168556 18 18337112380260780819 14257110 125 18411138030543079033 14931854 50 17917998243596895864 15183329 4 15554728863071498145 15419008 145 18043518435811695448 15475509 35 16081923708108068634 15519825 34 16299241266535613675 1577012 14 18411974780630787038 15778101 99 18410576227525754550 15961568 22 18260267404699217965 16760501 71 18408324388851187141 18335252 114 18342734083758957908 18608769 82 18339926021736252067 19611394 137 17969799634354318867 20157964 124 18342741776019257974 20281389 69 18333731303656201688 20715895 44 18412263939456691688 21033648 29 18270671104275094304 21033650 10 14404916760722703027 21298829 104 18340491067317676641 21315764 268 18189331277686447212 21585482 111 18192152599313816181 270888 7 18411416219653543422 2748736 6 18411409609910319713 2838139 119 18411131437594284631 306946 40 17241036606516307909 3246875 12 18409730686273215515 335352 9 18412267199748722574 3472631 163 18343303673542090414 34797466 226 18059298648247137119 3627633 1 17761775469747462807 4073 2 18040723588300767394 46194498 28 17773321127606240422 5104073 3 18041271167088358986 5283384 27 18041551465391333685 59682541 35 18187939391509966091 59682541 52 17203057279314829678 5969126 39 18126561461024155783 6327066 14 18411979165486213975 7808743 9 18410569630107692083 > 467.39 21.38 3.22 0.63 5.6 0.82 0 -17.78 0.93 -1.71 -0.23 0.31 -0.03 0.69 > 1023.485 > 253.6 > 2 5 10 $$$$