54583242 -OEChem-05102403363D 47 51 0 0 0 0 0 0 0999 V2000 -7.7310 -1.6610 -2.0408 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 -2.7201 -0.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 1.0899 -1.3606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -1.7356 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -1.1086 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 1.6400 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 0.2475 1.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 -0.2920 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 1.0999 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.5486 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 0.8062 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 0.0081 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 -0.8168 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.9155 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 1.3802 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -1.4876 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 1.4594 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 -0.1857 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.5656 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 0.1019 0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6525 -1.4250 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 2.4034 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4391 -0.9337 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 1.4049 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 -2.7009 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 2.6286 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 -3.4523 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 1.8059 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 -0.6665 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3313 1.6721 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 0.6364 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 -1.8948 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 2.9931 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 2.0670 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 0.3402 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -1.2554 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 1.1794 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1892 -0.5908 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 2.8729 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 -1.9531 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 2.2198 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 -3.0336 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 3.3052 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 -4.4698 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1115 1.6221 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6786 2.6866 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4468 0.8443 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 54583242 > 0.8 > 1 150 92 99 46 39 27 137 111 47 20 25 154 167 50 83 156 143 131 71 152 133 119 84 7 106 139 163 66 102 54 135 34 134 164 68 147 160 72 142 91 107 93 125 74 85 100 153 130 65 166 162 159 41 70 88 24 101 117 157 112 81 57 23 79 62 118 129 138 97 15 90 145 132 31 136 19 151 12 115 144 48 45 59 128 75 32 16 122 33 124 126 53 73 49 35 155 8 95 17 58 64 96 105 44 14 148 9 80 114 38 161 69 2 108 63 22 89 3 77 36 42 140 26 110 87 56 165 94 98 149 10 78 158 67 52 104 30 116 21 120 43 5 11 37 141 109 51 76 121 55 103 4 28 61 18 127 29 6 13 113 82 86 146 40 123 60 > 45 1 -0.19 10 0.36 11 0.36 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.09 18 0.44 19 0.54 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.01 29 0.19 3 -0.28 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 16 21 25 27 rings 5 3 17 22 26 28 rings 6 20 23 24 29 30 31 rings 6 5 6 8 9 10 11 rings 6 8 9 12 13 14 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0340DFCA00000001 > 72.002 > 55.875 > 10162869 55 18341886403512887518 10411042 1 18049448042418574842 10554248 39 18334016090026317812 10835480 77 18261114109744923561 11408170 132 18334016047219667492 11475781 23 16805323301193624313 12082328 90 18408604769666298095 12236239 1 18131351904119942169 12539765 74 16588314942784645032 12838862 33 18339356483403589048 13008946 170 18130781292272464968 13383665 225 17604166843590015468 13533116 47 18341618096836958296 14856354 85 13767936736942532073 15064981 113 17345750773461148709 15064986 266 18410294723602306003 15082195 135 18041292027507418068 15119646 104 18343017783455076182 15183329 4 17846501439612850429 15276724 80 18410011018388121349 1577012 14 18059583477371785905 20028762 73 18130788897715748510 21150785 3 17846220003153954981 21279426 13 18186527592203813179 21344244 78 18130217157087035120 21792934 111 18337101285885378416 23081809 10 18060426789731100577 23522609 53 17844276014692943801 23559900 14 18339641243855942073 24771750 20 17392498970462257885 249057 25 17988651731147043066 255183 451 18127422151274571086 2747138 104 13398629472490865883 3004659 81 18187649072515312034 3383291 50 14692560053757499749 3633792 109 18336266755984616993 4073 2 17968667127996854322 4169191 19 18261403290283866345 44880568 143 17603584115396260509 4516262 110 18340487872352385124 45377200 153 16199869595913558775 504579 68 18201726162761405238 6328613 192 18334859428963018513 6698420 124 17968670303175009649 9962374 69 18340480085408008682 > 598.14 24.42 3 1.23 30.65 1.03 -0.23 -0.64 -9.1 -6.96 -0.48 2.04 0.02 -0.85 > 1351.022 > 315.3 > 2 5 10 $$$$