10453101 -OEChem-04192422553D 48 51 0 1 0 0 0 0 0999 V2000 -1.2151 -0.2401 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 -1.6866 0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 1.5708 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.8606 -1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -2.4775 -1.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -4.0793 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 1.2826 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 2.1495 1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 1.1613 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 0.7194 1.6030 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0133 0.1915 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6463 1.6167 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5984 -0.8670 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8443 1.9512 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -1.7121 0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8890 -0.8986 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 0.3022 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 1.5596 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -2.9319 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -1.3222 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 1.0645 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 -2.3224 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 0.6336 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.5571 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 1.9667 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 1.4291 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -2.3821 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 2.0176 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -0.1356 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 2.2766 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 2.3685 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 2.7225 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.0440 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 -2.7461 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 1.9932 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -2.9629 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -2.9923 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -1.6273 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -0.9146 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2388 2.9905 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5278 1.2745 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 1.9313 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.7250 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -3.3834 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 -2.0093 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 1.7064 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1786 3.0916 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8198 1.7979 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 19 2 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 10453101 > 1 > 1 3 5 4 2 > 33 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.46 15 0.2 16 -0.14 17 0.1 18 0.78 19 0.45 2 -0.56 20 0.08 21 -0.15 22 0.28 23 0.09 24 -0.15 25 0.28 26 0.63 27 0.28 28 0.28 29 0.1 3 -0.43 30 0.1 34 0.06 35 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.57 7 -0.43 8 -0.57 9 -0.36 > 7.8 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 16 17 rings 6 16 17 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 009F806D00000001 > 122.5723 > 41.253 > 10498660 4 18341898523826285360 105312 117 18337110167951372052 10863032 1 18413105048039035850 10930396 42 17904739113758489922 11578080 2 18335432239639053855 11961588 58 18260254249303450189 12293681 160 18202563968794026312 12597179 24 18413106160509555294 12730499 353 18335987454920578585 12788726 201 15216441111273409009 13140716 1 18339091375586875323 13383661 66 15480690103514668814 13911987 19 17988932223062090876 14790565 3 17983300327189522961 15163728 17 18260834765246026164 16945 1 17561081397384907514 17980427 23 16950568830251550606 20715895 44 18189327987963661565 21033648 29 18129090307655387680 21521721 280 18411142390684334897 22182313 1 18264790833968599555 22393880 68 17774713264267255548 23114952 82 18199754639538799740 23227448 37 18187082888393773933 23557571 272 18266753535322779260 23559900 14 18270957935002734922 238 59 18059292063439805942 2748010 2 18338813250821779291 2838139 119 18114168749175951284 3472631 163 17894349994682803668 4280585 95 17195466092302813598 4340502 62 18336261250305950557 5262128 65 17414164503468457718 56616090 163 18410857654883051229 633830 44 18054221039041402133 70251023 43 17627798513518510703 7808743 9 18186515518623716133 > 519.31 10.58 3.56 1.59 1.44 2.79 0.52 -11.48 4.56 -0.48 0.34 0.19 0.32 1.55 > 1126.622 > 283.6 > 2 5 10 $$$$