5281643 -OEChem-09042103103D 53 56 0 1 0 0 0 0 0999 V2000 -1.0680 2.4696 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 0.4701 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 1.6028 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 3.7970 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.5008 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 4.5391 -1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -1.7534 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 2.0531 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 2.4313 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.2353 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -3.2482 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -4.9605 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 1.6571 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3094 3.1115 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8749 0.8914 0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8137 3.1605 -0.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3962 1.0837 0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 4.5867 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.0022 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -1.2410 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.9120 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.3671 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.9432 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -2.2137 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.1463 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.4840 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -2.2763 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -3.0726 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 0.6033 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -0.7092 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -3.1973 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -3.9935 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -4.0559 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.1725 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 3.6273 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 1.2101 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 2.6673 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.6134 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 5.1089 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 5.1655 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 0.6646 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 3.7143 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9378 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 4.0127 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -2.5074 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.6158 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -3.0358 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 1.2028 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -4.6564 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 2.7035 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -2.1514 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -3.9398 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -5.4677 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 30 1 0 0 0 0 10 51 1 0 0 0 0 11 31 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 32 2 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END > 5281643 > 0.8 > 1 86 59 70 75 65 68 80 35 60 72 84 10 81 85 66 61 88 58 63 62 69 39 16 83 52 30 67 49 47 76 25 2 57 64 87 14 71 45 19 53 36 79 27 42 9 34 4 29 40 78 48 43 56 12 11 44 74 17 38 82 37 23 3 8 31 6 50 33 28 55 22 73 77 51 46 5 24 41 26 20 18 32 54 7 21 15 13 > 46 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.09 2 -0.36 20 0.05 21 0.47 22 0.09 23 0.08 24 0.03 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.16 8 -0.57 9 -0.53 > 5.2 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 13 14 15 16 17 rings 6 22 23 25 26 29 30 rings 6 24 27 28 31 32 33 rings 6 7 19 20 21 22 23 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 162 > 0050976B00000001 > 104.7486 > 101.615 > 10006869 2 18335973191630432171 10050765 1 18411138078758306218 10254770 206 17543629735110429114 10411042 1 18049726522484379307 10688039 33 18122628511688036570 1100329 8 18191865846011046165 11014199 57 18193559101690162847 11115154 58 17485060211102720839 11578080 2 16772653593855117074 12160290 23 18200008716930094571 12422481 6 18057344965791821347 12788726 201 18191291870106976058 13540713 4 18130787898074025568 1361 2 18337097987698836213 13690498 29 18198645374673823918 138480 1 16825304412646788035 13944108 23 17257933693666577220 140371 6 17616249621068240634 14068700 686 18053660567363316456 14508225 48 18194396925319104870 14790565 3 18196095438813983089 15131766 46 15504380113060768694 15463212 79 18262230015331414266 15484559 13 17837767833426351551 17357779 13 17982160420581768986 1813 80 17767144346333510902 19591789 44 18267018367185251353 20101258 96 18119543264584813442 20775438 99 17766234985840219669 21033648 144 18343867719350468664 21033648 29 18339635629996413648 21307412 95 17843144519371973382 21641784 216 18048331221354704092 21703447 108 18196922482976566226 23227448 37 18412825798245716428 23559900 14 18201999920346542688 238 59 17688559707949800469 3298306 158 18050845511872374654 3610482 184 17969243217130771598 38695281 34 18051131393374722297 4058900 60 17977675212157126569 44062 13 18341619213703054494 508706 21 18341040878859799886 59025328 239 17125891581249652975 7164475 11 18193562392178378628 > 608.69 9.74 6.75 1.2 13.19 0.72 0.16 -1.42 2.09 -9.34 1.15 -0.24 0.37 0.55 > 1341.774 > 322.8 > 2 5 10 $$$$