54585314 -OEChem-04232417393D 55 58 0 0 0 0 0 0 0999 V2000 3.9534 0.5823 2.6109 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 3.5501 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 1.6710 -2.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1911 -1.2655 -1.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3876 -1.4589 1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 1.3192 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -2.1711 -0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -2.9128 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 -0.6709 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -0.0683 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -2.8250 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -2.3628 -2.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -0.8776 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 -2.2153 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 0.1413 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 1.3144 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 1.5111 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 -0.3406 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 2.0962 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 0.3993 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 -0.5742 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 2.3286 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 0.9058 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6645 -0.0678 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 1.7224 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1646 0.6722 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 0.7141 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 0.3566 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.4741 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 -0.2407 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 -0.1232 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -0.4806 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7319 -1.1033 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -3.9262 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -3.0317 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 -3.9141 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -2.6155 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.4756 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -3.4253 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -1.8673 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -1.9467 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.8575 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -0.3099 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 1.8077 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 3.1610 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 0.5868 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9931 -1.1414 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7559 1.4811 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2859 -0.2479 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1758 1.0667 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 1.4627 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 0.7250 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 -0.5116 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 -0.2923 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 -1.6862 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 2 0 0 0 0 3 25 2 0 0 0 0 4 33 1 0 0 0 0 4 55 1 0 0 0 0 5 33 2 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 19 2 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 M END > 54585314 > 1 > 1 51 25 53 6 35 29 59 48 31 33 18 28 30 47 37 12 34 43 49 60 52 32 16 44 5 3 19 57 17 54 39 56 58 21 40 14 50 11 20 24 38 45 27 2 7 26 4 13 9 46 55 36 22 15 42 23 8 10 41 > 45 1 -0.19 10 0.03 13 -0.06 14 -0.29 15 -0.15 16 -0.15 17 0.09 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 0.63 26 -0.15 27 0.12 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 0.63 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.55 7 0.14 8 0.14 9 -0.14 > 6.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 33 anion 3 7 11 12 hydrophobe 6 18 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings 6 7 8 9 10 13 14 rings 6 9 10 15 16 17 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0340E7E200000001 > 106.7454 > 55.903 > 10299344 5 16515404066776245937 10429389 143 13758358843375883875 10674148 151 18113615690689890128 10794284 68 13551463710745487711 11456790 92 17917443033859961737 11524674 6 17704351073998909887 117089 54 17971485240956072962 11828532 37 17631446937891800843 12107183 9 18410577322863351241 12144603 126 18186811296627324572 12592606 108 18261392286793457787 12758862 56 18334856138516891016 13914758 101 16128664033055640939 14117953 113 18411138017668785717 14347424 109 18130504223568371920 14420673 8 18335140920724147947 14705955 166 16988288568622057904 14856354 85 15719398360989447187 15131766 46 16881342573202910764 15183329 4 18040991861032728325 15320294 125 18261385642679946590 15849732 13 18335419071322117125 16120349 21 18410860958103181729 19304144 158 12103578437677975699 19315958 150 18130505331854056856 21267235 1 18333172760582267496 21403212 168 18272371954147531607 21781055 127 17773061729067495969 21859007 373 18263065692089131701 23516275 137 16299234493177568249 23559900 14 18268989958806067289 23569917 315 18271526515927800671 24893992 56 18411705426964071147 3004659 81 17967532389569399420 335352 9 18410294735600900493 3383291 50 18413673508773634235 4017518 198 17703794721326765526 4098825 35 14635135777884018196 4353968 344 18412818089734144221 439807 62 18335421232571842890 444769 64 18412262848740856831 44880168 125 18201147789913292150 5104073 3 18196377146393628673 54039377 194 17968096396485617738 5470011 282 16950570978500309990 57035037 87 14117527493980880841 59755656 215 18411983529136121959 6058803 2 17837494416367502805 6138700 20 18409730660292116231 6394761 36 18131915953041750050 6679774 75 18187359973782449107 7226269 152 18130509712752619985 9896288 288 18127695915856687400 > 643.39 23.13 2.81 1.47 14.47 0.32 -0.15 4.86 -5.56 -0.7 0.66 0.89 0.13 -0.17 > 1419.02 > 346.5 > 2 5 10 $$$$