56951834 -OEChem-03282418413D 37 38 0 0 0 0 0 0 0999 V2000 -1.1612 2.4924 -0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -2.5826 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 3.3024 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 1.6750 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -1.0438 0.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 0.7874 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6075 -0.4852 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 0.4169 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -0.9055 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 1.3274 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -1.4155 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 0.8876 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 -1.7617 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -2.4280 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 1.7422 -1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 0.0320 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 -1.2909 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 2.5055 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 2.3980 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 -2.5924 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -3.0612 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 -0.3875 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 1.9152 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -2.7979 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -3.0546 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -2.7858 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 1.9426 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 0.7852 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 2.5333 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 0.3975 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1496 -1.9564 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 3.1190 2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 2.6260 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 1.3958 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -2.3281 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -3.1644 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 -3.3472 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 20 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 56951834 > 0.8 > 1 15 19 4 20 21 16 22 18 14 11 17 7 10 8 6 5 2 13 12 9 3 > 29 1 -0.57 10 0.47 11 0.47 12 -0.15 13 -0.15 14 0.51 15 0.3 16 -0.15 17 -0.15 18 0.57 19 0.06 2 -0.57 20 -0.29 21 -0.3 22 0.4 23 0.15 24 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.47 5 -0.87 6 0.12 7 0.11 8 0.09 9 0.09 > 5 > 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 6 6 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041A00000001 > 81.9063 > 40.617 > 10967382 1 18262799700183789647 1100329 8 18052544261643455209 11578080 2 16734923693771296870 11680986 33 18334860553832987043 12553582 1 18190736423841144083 12839892 36 17907280406017729458 13027679 85 18123747552231050296 13134695 92 18130497557219348164 13140716 1 18335137588230050347 13533116 47 18271522087725885715 13540713 4 18260543455390189415 14178342 30 17978221996006451211 14790565 3 16969988061151339116 14866123 147 17262725378287896642 14955137 171 17979944634363955035 15230672 131 17978223083704991304 15475509 8 17626117343106946013 15536298 74 18410571820883657287 16945 1 18117831106422161507 17804303 29 18337108943616647479 1813 80 17773887406380835742 20028762 73 16972813286307108263 20510252 161 17763178042919876042 20600515 1 17977674112835189068 20691752 17 17240477018519328347 20905425 154 18410862070082856773 21029758 11 18267580204478463694 21029758 27 17970924262317799351 21041028 32 18200877245000303185 21267235 1 18335711486266625059 221490 88 18334303093011683571 22182313 1 18041543807190156277 2334 1 18261954167225896359 23352939 185 18342464690398747922 23366157 5 18040714800907812314 23419403 2 18189030063293375646 23493267 7 17024879392255380529 23557571 272 17910398290735554366 23559900 14 18409722946008626103 238078 22 18051699845719534270 2748010 2 18260542355625295679 335352 9 18192149296567179477 350125 39 18191310377843863973 352729 6 17395861333091304683 458136 41 18195256734911774985 5104073 3 18335143120564724483 70251023 43 18199163154229346231 7364860 26 18412824715734700498 81228 2 17761228617562731162 84936 182 18272370927323404737 84936 31 17846202385023975058 9709674 26 18335420218389933267 > 404.6 6.98 4.06 1.13 2.63 0.83 -0.06 -4.67 1.15 -4.85 -0.41 -0.71 0.7 1.11 > 866.219 > 223 > 2 5 10 $$$$