54686950 -OEChem-04262408363D 49 51 0 0 0 0 0 0 0999 V2000 -0.2894 2.8904 -0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -1.8138 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 1.1444 -1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.9967 2.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -0.7873 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 0.1177 0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 0.5481 -0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.3969 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 0.2929 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 1.5904 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 1.6276 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 2.8774 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 2.6789 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -2.0726 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -3.0428 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 1.6460 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -0.7983 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 0.5296 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -2.4406 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -4.4002 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.6372 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 0.0540 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -0.5096 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -0.5698 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 0.4721 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 -0.0718 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.1906 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.3105 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 1.5024 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 1.9580 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 3.4793 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8419 3.4627 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 3.6292 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 2.3692 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -2.0032 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -2.5073 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -3.2528 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -1.5268 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -3.1461 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 -2.2028 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -5.0900 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -4.8556 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 -4.3002 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 2.8041 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -0.2635 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 -1.0018 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9968 0.8741 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 -0.1082 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 -1.3450 2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 45 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 54686950 > 0.8 > 1 16 25 26 27 29 15 28 21 6 24 22 17 18 14 9 3 30 8 23 20 19 2 5 4 12 7 11 13 10 > 27 1 -0.53 10 -0.14 12 0.14 14 0.3 16 0.08 17 0.62 18 0.03 2 -0.57 21 0.62 22 0.43 23 0.08 24 -0.15 25 0.16 26 -0.15 3 -0.57 4 -0.53 44 0.45 45 0.37 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.47 6 -0.55 7 -0.62 8 -0.03 9 0.14 > 5.8 > 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 3 15 19 20 hydrophobe 6 5 8 10 16 17 18 rings 6 7 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 60 > 034274E600000001 > 65.4173 > 50.773 > 10062212 137 18261114109913644019 10369192 42 17197112460820992088 10411042 1 18051978322946813487 11045977 3 17917705807889915752 11545043 162 17775005721802642802 11552529 35 18131068268342411682 12107183 9 16958151878850440368 12236239 1 17894639132255508412 12597179 24 17988646233673559871 12616971 3 17676206866900143492 12633257 1 18343301457465702568 12788726 201 18264775543711393986 13004483 165 17984417718639239751 13052359 8 18411698777595080511 13140716 1 18197508526720971089 13540713 5 18121515797589086869 13583140 156 17060334141420868390 13782708 43 17775291599485206094 14294032 229 18343304726737537985 14844126 61 18338518642167549483 14866123 147 18410573994153505251 15042514 8 18339369660051503531 15131766 46 15866636247280658525 15250474 111 18261662736668630946 15348495 7 18130781279255291416 15420108 30 18195802960963886201 15484559 13 14935992717724951102 15537594 2 17894633626260188810 16087824 20 18411983560614422295 16728300 4 17749947731625483627 19377110 9 17822282501652392528 20511986 3 17895186693093337720 20554085 129 17984689036092369617 20600515 1 18201734945680219284 21033648 29 18198610043429334680 21236236 1 18343018912920562311 21424621 283 17487633931167541857 21703447 108 17982159329612304665 23366157 5 17899987328148083629 23557571 272 17988371437254813111 23559900 14 18129678396030631060 23598288 3 18189356700083142607 23728640 28 18410015433872529147 25147074 1 18115881843614449956 508706 21 18273221910510732062 5104073 3 18341047519095803896 5364581 5 18128522959523658288 5924683 9 18341607161275540647 59755656 520 18269833129731855877 6669772 16 18128824032425331103 7226269 152 18130510734306321441 7471813 234 18051967310038185151 7970288 3 18123187080796610174 9862522 239 18189047595571715821 9981440 41 18194409883979443809 > 496.65 12.53 3.71 1.34 17.65 2.8 -0.07 -0.77 -2.55 -7.85 0.6 0.81 0.24 -1.88 > 1062.084 > 272 > 2 5 10 $$$$