11440685 -OEChem-03282416403D 54 57 0 1 0 0 0 0 0999 V2000 3.1824 1.6081 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -2.3063 1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -3.7725 0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 3.5929 0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 -0.2432 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 1.5405 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.7801 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.4842 0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6358 0.3070 0.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6871 -0.3761 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7765 1.6512 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7225 1.8696 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -0.2804 -0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4520 2.5517 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -0.5281 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 -1.7846 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -1.6923 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 0.6911 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 0.4966 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0805 -2.5346 -0.0111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1939 0.1693 0.5035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0657 2.3758 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3735 0.4646 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -0.4376 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7153 -0.0368 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -1.4980 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5179 0.3548 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7444 -0.8866 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -0.5609 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.4497 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 2.5697 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 1.7567 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -0.3645 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 3.4825 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 2.8568 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -0.7162 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -1.5190 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -2.2236 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -1.6419 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 1.5696 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 0.8335 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.1703 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 1.0216 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 1.0876 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -0.4592 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -2.7502 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 0.0415 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -3.5886 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 0.7654 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -2.1308 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0365 0.4655 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1047 -0.3069 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 1.3237 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 -0.9821 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 22 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 11440685 > 0.8 > 1 2 3 > 24 1 -0.43 10 0.06 11 0.06 13 0.06 16 0.45 2 -0.57 20 0.34 21 0.46 22 0.66 23 0.66 24 -0.18 25 -0.15 26 -0.01 27 0.28 28 -0.01 3 -0.68 4 -0.57 48 0.4 49 0.15 5 -0.43 50 0.15 54 0.15 6 -0.57 7 -0.28 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 7 24 25 26 28 rings 6 1 9 11 15 21 22 rings 6 8 10 13 16 17 20 rings 6 8 9 10 11 12 14 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 00AE922D00000001 > 83.4841 > 50.787 > 10693767 8 18199733796089665855 107951 10 17530971275949031779 12011746 2 18410008810594939935 12553582 1 18409739430683958786 12555020 224 18411699876800928655 12596602 18 13470404448848254598 12788726 201 18191027807607665072 12892183 10 10735891559620705420 13140716 1 18339653346297841288 13533116 47 17703784859854609792 13540713 4 18191869148134060961 13544592 145 18410007758175140253 13544653 18 17561368387658450770 13690498 29 18120388793506916854 14251757 5 18335146366758048918 14790565 3 18121226376474849353 14866123 147 18055362339925586408 14931854 50 18262522473061864022 14955137 171 18115323275292795137 15052358 14 18408884010136570975 15099037 51 18408884014494620565 15183329 4 18409728426413445222 15475509 8 18271250404647141901 15510800 12 17703241645793229870 15575132 122 17168420455252563925 16752209 62 18261387785425054176 17349148 13 17703802413491034090 17492 54 18260267404229283859 17492 89 18196654227086545134 17909252 39 17123364947143399591 1813 80 17846225419318939508 18222031 100 18131067117654997796 18393751 57 9654993543296458636 19319366 153 17604142623747245530 19784866 240 16702304554934035381 19958102 18 18262238790408893574 20465049 17 18260544533194911395 20775438 99 17624379333103954991 20871999 31 18336835199691832956 21267235 1 18412546514150674029 21279426 13 18337382825354708863 21307412 95 18343030964572954414 21344244 181 18129649929041037215 21521239 73 18201140149255766759 21637258 2 16415184664225685805 21756936 100 15430040997665837134 21781051 124 17968385632394457443 221357 26 18410567362391496125 221490 88 18194690486808312706 2215653 11 18342737416384521990 22182313 1 18046630272022622688 22393880 68 18261658355795902101 22440779 20 16519663699171035571 23559900 14 18341046415157255096 23569914 2 14637376783981108286 3004659 81 18114464462454368886 3286 77 16917060079365786361 335352 9 18410854339426768373 3729539 64 18261950722298667439 3759504 43 17095530599357787075 404807 14 15908014962684956007 4058900 60 17605829228050931211 4280585 95 18409444787553834960 44062 13 18412548746827565934 463206 1 18335988571655027194 469060 322 9294714317027412698 484989 97 18262800791575390595 59755656 215 18338513041334795695 6138700 20 18340765931864445711 9709674 26 18267302221341650840 > 535.14 11.94 3.09 1.53 3.01 0.13 -0.04 3.44 8.55 -0.11 -0.68 -0.07 0.2 1.1 > 1157.004 > 288.5 > 2 5 10 $$$$