1251121 -OEChem-04192420113D 47 49 0 0 0 0 0 0 0999 V2000 -1.7513 2.0019 -0.3952 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 2.9028 1.2731 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 1.1386 -0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -2.0768 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 -2.8643 0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -0.9332 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 0.5145 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 1.1450 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 -0.0295 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -0.9196 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.0947 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.2680 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 2.0421 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9637 -0.7961 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 0.3604 1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -0.5445 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 0.4945 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.9109 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 1.4707 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 -3.4115 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 0.0161 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 0.0273 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -1.1756 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 1.2403 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 -1.1649 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 1.2510 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5032 0.0484 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4295 -1.6863 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.4322 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4877 2.7376 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 2.6197 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 -1.0432 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 -1.7249 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8647 -0.1822 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 0.8605 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7534 1.0606 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -0.5193 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.3935 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 1.8355 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -3.8185 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 -4.0430 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -3.3755 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -2.1282 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 2.1982 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3654 -2.1012 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3334 2.1953 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 0.0567 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 18 2 0 0 0 0 6 21 2 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 1251121 > 0.8 > 1 31 14 41 36 42 28 20 5 27 40 24 15 33 25 22 8 43 19 16 6 39 34 32 3 26 13 7 4 30 21 44 35 37 29 38 23 9 17 12 11 18 10 2 > 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.56 38 0.37 39 0.37 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 7.8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 22 23 24 25 26 27 rings 6 3 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0013173100000001 > 92.9234 > 50.843 > 10299344 5 18272655649036862720 10411042 1 17831583442068562547 10835480 77 18341326808166658680 10906281 52 18059032643241641644 11315181 36 17775568662554173872 11524674 6 17060337443971138439 11578080 2 13828751720995720601 11646440 116 18202568375540838840 12166972 35 18261115166945604348 12236239 1 17603302640081711412 12516196 113 18060698399236958392 12788726 201 18129941161797874224 12838862 33 18336809953441452916 13402501 40 18413107260253109532 13533116 47 18130506336992682010 13685833 64 18342176669960534024 14028597 1 17916598544035815211 14251764 18 18272934937811818853 14394314 77 18340210678619545641 14790565 3 18410015394722347257 15021287 119 17385447647879327045 15183329 4 18410008827869812922 15849732 13 17748827427306510422 15927050 60 18407755949899193066 18608769 82 18336549412652717075 18681886 176 18334007319756418145 19611394 137 17677911187159028299 20721686 56 18334861571535105707 21236236 1 18411699928314474135 21267235 1 18408605894610171469 21279426 13 18267867177092305061 21360443 120 18040436556343283226 23522609 53 18127438784675911281 23559900 14 18270954781768778488 249057 3 18260269681453488132 3004659 81 18334294250279922330 3178227 256 18336560373414063865 335352 9 18411418444467734599 3383291 50 18412261748406751283 350125 39 18409448094209531237 4073 2 17968662735210290994 4258327 124 17604732078645067532 5265222 85 18262806284489999988 5283173 99 18409445856911534056 59755656 215 18410012104866894062 59755656 520 18186795902626122407 6138700 20 18411981338628928167 7226269 152 18272371953514685041 999808 66 18041290932395421137 > 529.91 18.8 2.84 0.86 14.43 1.01 -0.19 -0.31 1.58 -0.43 -0.59 -0.64 -0.27 0.51 > 1111.968 > 301.4 > 2 5 10 $$$$