49790197 -OEChem-05042413073D 50 53 0 0 0 0 0 0 0999 V2000 6.4710 -1.2876 2.2401 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5784 -2.3625 -0.0167 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 0.1909 -0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 3.3018 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 -3.1079 -0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -2.2937 1.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 1.6570 -1.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 1.3703 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.4101 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 0.0420 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 2.5449 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -0.5774 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 2.5416 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -0.6303 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 3.6983 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 2.5374 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 1.5495 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 3.6994 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0127 0.5264 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -0.6320 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -1.1257 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 -0.8328 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 0.9350 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -1.7834 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -1.3749 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 -0.0156 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -1.2350 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 -1.7288 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -1.7834 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -3.4410 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -1.7925 2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 2.5616 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -1.6440 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 4.6217 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 1.2740 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 2.5338 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 4.6120 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 1.0609 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 -0.2134 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -1.0896 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 -1.0891 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 1.9910 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 0.3746 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 -2.1551 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -3.0838 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -3.1002 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -4.5339 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3699 -1.2321 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7397 -1.2145 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3628 -2.6592 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 16 2 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 39 1 0 0 0 0 21 28 2 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 49790197 > 1 > 1 78 98 39 76 69 54 45 67 25 107 115 111 114 34 117 112 20 58 87 105 88 63 10 116 61 96 72 59 65 120 68 35 86 8 94 66 103 24 73 32 50 79 82 12 97 7 83 44 109 106 57 15 3 56 92 2 70 53 6 91 85 71 93 28 118 99 18 22 64 42 33 74 104 36 11 30 14 108 52 102 101 21 110 80 38 113 49 31 4 84 26 17 90 43 75 37 62 89 19 16 27 5 95 55 77 9 40 100 29 46 23 47 13 48 119 60 81 51 41 > 41 1 -0.19 10 -0.05 11 0.09 12 0.05 13 -0.15 14 -0.01 15 -0.15 16 0.54 17 0.44 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.19 28 -0.15 29 0.19 3 -0.28 30 0.28 31 0.28 32 0.15 33 0.15 34 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.36 7 -0.73 9 0.14 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 3 8 9 10 14 rings 6 12 20 21 27 28 29 rings 6 19 22 23 24 25 26 rings 6 8 9 11 13 15 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BCF500000001 > 92.5202 > 45.78 > 10169797 241 18338523048988013576 10928967 22 18260822743912451219 11135609 12 18342179942414448720 11135926 11 18124588940794111788 12107183 9 18272382940853314241 12166972 35 17894635829689292164 12422481 6 17418373584456316852 12633257 1 18058741324658662487 12643181 29 18262513698359035053 13540713 4 18263626485705193933 13673619 4 18187370939155032821 13690498 29 18186801357297515653 13782708 43 18040712580114256266 14279260 333 18187925020049331314 14420673 8 18335425651955540145 14950920 106 17989212594379471329 15513586 35 13252785881557222778 16110190 28 18272089426455356375 16112460 7 18270412692492151827 16991981 162 14274829137794005447 17138139 8 17822004294676068642 17492 89 18124873719001261807 17686467 74 18339633449075608472 18608769 82 18271803476972464934 19246450 95 18128555786422373169 19611394 137 18342164576102522106 19841028 212 18121496015466256107 20775530 9 18259978306028254493 21859007 373 10809636934963649574 2260408 40 16702032963088510204 23559900 14 18339347639285256813 23569914 152 12327283935040692482 2747138 104 18272081657682632784 2748736 6 10231755565495641626 2838139 119 9871456591531068252 3383291 50 18343294839685555151 3737641 26 18337955722305240077 3862424 121 16589736641073187371 439807 62 17894352176942427379 5104073 3 18343023315489420705 5372103 7 12606855649166976883 54039377 194 18261402138899984062 5486654 36 18340210696094722681 56633871 153 18269562801008012263 613672 6 18199454494360722836 636775 8 18338808789395523646 6371380 46 18266451024119414821 6700243 42 17974595514747801884 8863177 126 18261679276254689659 9896288 288 18126291839971896681 999808 66 18187093862367440099 > 594.96 18.05 4.41 1.57 4.67 2.26 0.48 -19.42 7.02 -0.58 -0.01 -1.15 -0.92 1.17 > 1318.056 > 321.5 > 2 5 10 $$$$