68869 -OEChem-03282407573D 33 35 0 1 0 0 0 0 0999 V2000 -6.9212 -0.5772 0.0955 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 1.3285 0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -1.1911 0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -1.3786 1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -0.8222 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 0.1507 -0.3937 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0321 0.5159 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -0.0977 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -0.4703 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 1.2195 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 1.8351 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 2.2234 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.3574 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 0.0674 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -0.0990 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 -0.8802 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 0.9891 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 -1.3498 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 0.8276 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -1.5112 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 -0.4224 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0835 1.0433 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.4950 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.5887 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 3.2406 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -1.3339 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 0.3449 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 -0.4696 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 1.9792 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -2.2133 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6662 1.6748 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -2.4842 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 -1.8492 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 16 2 0 0 0 0 5 8 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 M END > 68869 > 0.6 > 1 5 4 2 6 3 > 28 1 -0.19 10 0.14 11 -0.15 12 -0.15 14 0.43 15 0.05 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.19 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.57 5 -0.57 6 0.2 7 -0.14 8 0.23 9 -0.15 > 3 > 7 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 5 2 5 8 10 14 rings 6 15 17 18 19 20 21 rings 6 7 8 9 10 11 12 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00010D0500000001 > 44.0237 > 35.698 > 106641 1 18131343134102731058 11405975 8 18340488966961747657 12107183 9 17760928437818336985 12166972 35 18187368761649286165 12236239 1 18259706687616522060 12516196 113 17704072893293652744 12616971 3 17846497080189552517 12730499 353 12612755700985345592 13167823 11 18409164445773439139 13288520 33 18410012135258264413 13533116 47 17968094192914155114 13675066 3 17275385404204145100 13685833 64 18409450297242501915 13862211 1 18412261735595247303 14251752 14 17822003173705382661 14251764 18 18413389860210772672 14341114 176 18339085994578168401 15183329 4 18410295800552277397 15196674 1 18342177821027613109 15348495 7 16845283986106092643 15788980 27 18260268555596874321 17349148 13 18202004339034466033 17492 89 18049160265970252611 17844677 252 18335424573223118245 17857418 61 18335697247690110843 1813 80 18186810157864781852 18222031 100 18273222988868736908 19141452 34 17418089944541710943 19489759 90 17418375775216464163 200 152 17846782923037122553 20028762 73 17988358264606675167 20369508 70 18409444808865355496 20374829 77 18410575084700099749 20645477 70 18341617044469984172 20832881 197 18408040718993370232 21033648 29 16128081244374018723 21267235 1 18413116060377361375 22224240 67 16988832892246320662 23402539 116 18342453738548621629 23522609 53 18045251329844661877 23536379 177 17095241397586860133 23559900 14 18338794645371489113 239999 70 18272656770777415460 26918003 58 18131633396076100737 29717793 49 17988646311294207285 3004659 81 18409175411362873524 335352 9 18412544319295876461 3411729 13 18057877147269479688 345986 75 18044355172465076768 351380 3 18408038503075224618 3545911 37 18413393146709768389 4073 2 18042971075898098392 4214541 1 18341897390128875465 465052 167 18410296925723186094 5104073 3 18200316640536544713 542803 24 14418127422804674765 559249 180 18410570657190113259 59755656 215 18410857638315157615 59755656 520 17530964701176534019 67856867 119 18199744915543548033 7495541 125 18334297599489581284 8863177 126 18043825392576230947 960060 61 17821734948655209820 9709674 26 18122628511893336131 9971528 1 17968093178590080589 9981440 41 17258210199366023177 > 402.31 14.77 1.69 0.92 6.44 0.54 0.1 -5.75 -0.76 -0.37 -0.19 -1.37 -0.25 -0.65 > 891.559 > 217.7 > 2 5 10 $$$$