54644055 -OEChem-05072415023D 62 65 0 1 0 0 0 0 0999 V2000 -1.2433 2.0639 -0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 0.3346 -3.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.6579 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4832 -1.5254 0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 0.3235 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 1.7827 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 -0.6829 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 1.8302 1.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 0.6368 1.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.3964 -0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6918 2.3928 0.3933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5882 1.8422 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 0.9965 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5174 2.8905 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 3.4642 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 0.7036 -2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 2.9892 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 0.5376 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 0.5608 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4566 -0.1523 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.8969 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 -1.5106 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8922 -2.1966 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 0.1916 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 -2.4022 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0242 -1.9463 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 -2.4075 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6342 -0.0192 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1399 -1.3187 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 -3.7296 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4371 -3.2735 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 -4.1651 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3168 -0.3680 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 2.2557 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 1.4931 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 2.2458 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 0.9776 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 0.1101 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 3.1283 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 3.8091 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 3.7530 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 4.3622 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.1156 -2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.5948 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 -0.6298 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 2.7066 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 3.7515 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 0.1578 -3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 0.3295 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -1.5242 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2244 -3.0536 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 1.2250 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -2.0983 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6118 -1.2681 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6572 -3.4221 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2548 0.8699 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -4.4248 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3285 -3.6128 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0270 -5.1986 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3528 -0.7178 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1316 0.2298 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2290 0.2236 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644055 > 1 > 1 45 32 78 40 15 23 34 27 43 50 71 51 73 66 16 82 53 63 20 9 56 33 37 24 67 5 22 57 26 62 8 7 11 39 54 59 10 77 69 47 68 31 2 52 70 81 6 41 58 36 29 60 28 72 18 14 46 65 4 61 48 19 13 25 21 64 42 80 17 76 30 3 35 38 12 75 49 74 79 55 44 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CD5700000001 > 84.289 > 55.88 > 10100884 174 18334575788943704274 10190206 1 12757142463816347279 10391435 84 18338504292306993953 10533779 1 10447665560832732747 11103572 155 18267019449707635102 11135609 99 18411419540127662637 11497681 19 18260548948368596244 117089 54 18336549442833753747 12013929 27 18187083974893860478 12522641 126 18115874173415393220 12522641 68 17174315899041381349 12643181 29 18410572865178090089 12838863 1 17987509477181819039 12895837 130 8214148439478109737 13165053 68 18265054811918511340 1361 4 18410858780522958056 13782708 43 18260261928515396072 13914758 101 9727625112711702964 14040221 310 16370718219222793773 14068700 675 18408327704439845785 14178184 131 18131064978535237095 14202775 3 18270965619485698214 14344974 204 18342460369604457639 14671636 106 18409449211301636650 15347591 1 18410292558032473217 15461852 350 18336835208824956588 15467298 65 18044646512576523882 16989713 51 18260828181034723069 18608769 82 18413106135304065354 19303781 99 18041564758167798179 19438510 23 11383844774840145141 19611394 137 18273496763000825584 20105231 36 17561367258604617006 20609170 92 12108087612226566814 208703 8 18336823217060625163 21792965 2 18195240014905772150 21795232 338 17632002144498806542 21796203 349 17060339664411474152 22122407 14 11383246670342444394 22956985 138 18196090165217031969 23569943 247 17616255785470768394 24983565 74 18043800984451888970 3711267 37 11671770603562355778 397830 11 18343010121413093392 437795 163 18408886226941309570 44280117 145 18334296440170769196 44426695 248 15913039992900813007 44802255 64 17678731234309118373 54039377 194 18113625612296478251 54583773 228 18409172147736698852 636775 8 18341338821221249614 6691757 9 15697988648086025348 68570916 9 18409174311609282468 9953998 17 18201158754716826873 999808 66 18131630050270450204 > 630.74 29.03 4.57 1.36 52.27 1.61 0.91 30.42 -6.98 -10.18 -0.49 -1.26 -0.5 -0.19 > 1340.828 > 349.5 > 2 5 10 $$$$