54677674 -OEChem-04252423403D 53 55 0 0 0 0 0 0 0999 V2000 4.3433 2.5789 -0.2304 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 1.1721 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -2.2499 0.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.4148 1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7277 -0.3609 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -0.0433 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.7092 -0.7626 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 0.5139 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 0.3236 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7903 0.9699 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 0.7737 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5730 1.6561 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -0.8261 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -2.1042 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 -2.6433 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -0.3615 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.6414 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 1.2703 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.0503 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 1.6632 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -1.6839 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 0.6629 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -1.2457 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -1.0231 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 3.0743 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 3.6986 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6915 -0.0264 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 1.3906 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 1.1955 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -0.3377 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4503 0.1035 -0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 1.6556 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 1.3210 2.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3226 -0.1063 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 2.6127 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 1.8807 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -0.0414 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -1.0763 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 -2.8778 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -1.9338 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -2.8580 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -3.5783 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 0.5295 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -1.0537 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5582 -1.3857 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 -0.7857 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -2.2421 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6671 -1.1552 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3031 -0.4026 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 -2.0115 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 3.6303 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2412 4.7570 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 2.0197 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 54677674 > 1 > 1 16 37 24 30 27 10 6 46 22 38 50 48 33 20 17 52 4 28 29 42 34 2 14 49 47 32 11 41 12 40 44 3 19 15 36 8 5 13 7 23 51 21 31 35 39 9 26 18 43 25 45 > 24 1 -0.08 13 0.27 15 0.3 16 0.3 17 0.03 18 0.1 19 0.62 2 -0.53 20 -0.05 21 0.62 22 0.12 25 -0.15 26 -0.11 3 -0.57 4 -0.57 44 0.37 5 -0.81 51 0.15 52 0.15 53 0.45 6 -0.42 7 -0.73 8 0.27 9 0.27 > 8.2 > 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 3 16 23 24 hydrophobe 5 1 18 20 25 26 rings 6 5 8 9 10 11 12 rings 6 6 17 18 19 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 034250AA00000001 > 46.842 > 45.742 > 10411042 1 18048875187605937298 10816530 90 18336555971289006316 10906281 52 18044093695384122816 1100329 8 18410572911710320810 11578080 2 16734695158814612300 12107183 9 18411695474264479274 12633257 1 18409720772855602807 12788726 201 17560533849606573433 13073987 5 18266738180440487410 13177829 73 18202565060084425283 13590594 115 18336264544330160552 13627175 23 18202010915505148417 14790565 3 18411420630980770797 14848178 96 18338229496252523649 15081414 286 18340209570301302463 15183329 4 18342740714898221725 15196674 1 18338231695038155631 15475509 8 18199763466023972046 1601671 61 18411978044642512070 16087824 20 18266742385414372085 16112460 7 18411985770967119385 17818456 19 17988649601017284960 17844677 252 18266464380771178039 18335252 114 18338226069121361789 20028762 73 18201721708632353862 20715895 44 18273214192279959430 20832881 197 18260824891575194034 21033648 29 17095511882623157415 21279426 13 18410860988051810910 21421861 104 18041823079012122568 22122407 14 18337399228167712969 23559900 14 18270961362386097696 24771293 8 18271230734414370768 2838139 119 18409725150107642365 3178227 256 18260554393891164553 335352 9 18411136939901143054 338550 245 18334860532268856716 3459 83 18131077004142316079 350125 39 18408321081795499812 3680242 22 18334002883550684202 4144715 1 18264498440874429147 474 4 18342737374342456767 5104073 3 18262231252350528762 543358 83 18338233877419397702 6328613 192 18341054102964215412 633830 44 18263634220471321198 > 506.37 15.95 3.47 1.13 19.19 1.5 -0.16 4.78 -0.68 -2.92 0.28 0.81 -0.22 -1.15 > 1049.235 > 291.3 > 2 5 10 $$$$