44142206 -OEChem-04262407173D 53 57 0 1 0 0 0 0 0999 V2000 0.8469 -1.5139 2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 0.7238 2.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 2.4773 -2.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 0.3062 -1.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -0.2337 0.9768 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3361 -0.7298 -0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8774 -1.3087 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -1.3452 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 1.1735 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -1.6882 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -0.2548 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 2.0194 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.6237 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -0.1022 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9288 -1.6316 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -2.3204 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 1.6753 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 3.3051 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 -2.2563 -2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 -2.5994 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 0.0162 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 2.9539 1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 3.7647 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.6777 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 1.2061 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2208 -1.0634 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -3.1199 2.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6632 1.3164 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -0.9532 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 0.2368 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -1.5493 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -0.9394 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -2.2037 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 0.5216 -3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -1.1283 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -1.3844 -3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 -2.5917 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 1.0758 2.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 3.9713 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 -2.4859 -3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -3.0904 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 3.3150 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 4.7609 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -1.0179 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -1.4187 3.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 2.0549 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.9995 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 -3.7913 3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -3.4008 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 -3.2808 3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.2427 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -1.7939 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 0.3225 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 16 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 14 21 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 44142206 > 0.8 > 1 29 22 19 12 26 7 15 28 23 27 10 25 6 18 20 11 4 24 14 16 17 21 3 9 13 5 8 2 > 42 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 0.2 51 0.15 52 0.15 53 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 > 5.4 > 7 1 2 acceptor 1 3 acceptor 5 5 6 7 8 10 rings 6 21 25 26 28 29 30 rings 6 4 5 6 9 12 13 rings 6 8 10 15 16 19 20 rings 6 9 12 17 18 22 23 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18E7E00000001 > 89.378 > 35.828 > 10764073 3 15482131447748349283 11135609 12 16908894230267327447 11135926 11 16878523250435161030 11421498 54 18411701027557368827 11578080 2 17418091048348494249 11582403 64 17975161771478114153 12035759 4 18187357714676298229 12156800 1 18058425657088481893 12422481 6 17695396608890420123 12788726 201 18340476803641083171 13004483 165 18130507551792862903 13911987 19 17829345918461282726 14028597 1 18187651331604780379 14251757 17 17169255147338370895 16945 1 17758164433274747133 1813 80 17914317220564409571 20600515 1 17975388507128097465 20691752 17 17701523224529166174 20905425 154 16596779789641691333 22182313 1 16199281275514706474 23419403 2 17322128061736263011 3027735 51 17531514430471271998 35225 105 18128521675021818241 404807 14 16378267354859296904 513532 50 17470690740393261607 57527295 17 17761508280189350191 > 594.8 7.23 3.93 3.09 7.78 2.2 1.53 -2.01 -2.16 -4.67 0.49 0.73 -1.43 -3.52 > 1326.612 > 315.2 > 2 5 10 $$$$