11751616 -OEChem-06201301313D 53 56 0 1 0 0 0 0 0999 V2000 -1.0679 2.4695 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 0.4702 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 1.6029 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 3.7971 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -0.5008 0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 4.5386 -1.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -1.7536 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 2.0542 1.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.4320 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -1.2349 -1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9795 -3.2489 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 -4.9592 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 1.6570 -0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3092 3.1114 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8749 0.8915 0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8137 3.1602 -0.8688 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3962 1.0837 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2800 4.5865 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.0021 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 -1.2411 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 0.9124 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.3672 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.9435 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -2.2137 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.1464 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.4845 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -2.2766 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -3.0724 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 0.6032 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4061 -0.7096 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -3.1977 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 -3.9935 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4515 -4.0561 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.1722 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 3.6270 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 1.2103 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 2.6667 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 0.6132 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 5.1087 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 5.1651 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 0.6647 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 3.7145 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 -0.9377 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5366 4.0124 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -2.5078 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -1.6162 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -3.0354 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 1.2030 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -4.6561 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 2.7040 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -2.1511 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -3.9406 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -5.4664 0.8507 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 > 11751616 > 0.8 > 1 68 9 34 70 89 99 84 91 54 105 11 90 69 62 100 46 74 92 95 82 75 88 85 29 26 37 67 97 48 43 80 94 10 28 102 93 79 22 47 4 31 35 98 42 51 16 14 49 78 87 27 86 76 2 77 57 32 72 39 63 3 101 60 64 17 38 73 71 61 24 83 41 44 8 13 50 30 6 59 81 40 66 58 19 56 45 25 52 103 5 96 36 33 23 7 55 53 18 65 104 21 12 20 15 > 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 > 4 > 1 > 0 > 0 > 0 > 1 > 162 > 00B350C000000001 > 104.7436 > 101.615 > 10006869 2 18335973191630432171 10050765 1 18411138078758299722 10254770 206 17543629735110429122 10411042 1 18049726522484379307 10688039 33 18122628511682761826 1100329 8 18191865841710804133 11014199 57 18193559101690162855 11115154 58 17485060211102707847 11578080 2 16772653593855117074 12156800 1 18124344793725401967 12160290 23 18200007617429016291 12422481 6 18057344965791821347 12788726 201 18191291870106976058 13540713 4 18130787898074045048 1361 2 18337097987698836213 13690498 29 18198645374673823918 138480 1 16825304412652056291 13944108 23 17257933689387427716 140371 6 17616249621068240634 14068700 686 18053660567363316464 14508225 48 18194396925319104870 14790565 3 18196095438819251345 15131766 46 15504380113066036942 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 18339635629980589400 21307412 95 17843143415560110062 21641784 216 18048331221354704092 21703447 108 18196922482976566226 23227448 37 18412825798245709932 23559900 14 18202281399618227144 238 59 17688559707944525717 3298306 158 18050845511872374654 3610482 184 17969243217130778094 38695281 34 18051131393374722297 4058900 60 18049733910022735641 44062 13 18341619213703054494 508706 21 18341040878859799886 59025328 239 17125891581249652975 7164475 11 18193562392178378628 > 608.69 9.73 6.75 1.2 13.18 0.72 0.16 -1.42 2.09 -9.34 1.15 -0.24 0.37 0.55 > 1341.778 > 322.8 > 2 5 10 $$$$