51722978 -OEChem-04242421133D 46 48 0 1 0 0 0 0 0999 V2000 1.5839 1.0339 2.3905 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 1.8316 -2.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 2.1355 1.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8235 -1.7518 -1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 0.4600 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -3.7536 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 0.5754 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 1.7484 -0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 2.5730 0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 0.6698 0.7887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3121 1.8801 -0.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3700 1.4690 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -0.2415 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.5108 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.8043 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 1.8896 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -0.4385 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 1.6862 -0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3893 -1.7367 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 0.2320 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -1.5985 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -0.4752 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 -0.4003 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 -0.4728 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -1.8145 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -1.7395 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -2.4465 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -0.2070 0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 2.8736 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 1.5354 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.4098 3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -1.3451 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 2.0095 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -2.5688 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.3358 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 2.5035 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 3.5418 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 -1.9331 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 0.0037 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 0.1327 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.5001 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 -0.2254 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -0.7813 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -2.3603 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -2.2203 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -4.0277 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 51722978 > 0.8 > 1 12 21 3 2 17 20 5 9 18 6 19 4 13 11 14 15 7 16 10 8 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 24 > 03153AE200000001 > 109.9448 > 66.286 > 10042902 136 18409443708746988395 10498660 4 11458412527996349439 10622 236 18115012057177306883 10928967 22 18269558406845342919 10981352 41 17630879611662331559 11135609 12 18341908376407032491 11315621 136 17968376878443862971 11370993 144 15841279146912032285 11545043 162 17988637484761581657 11720765 8 13120485951155235160 11796584 16 18341614754919956340 12553582 1 17241038804294480889 12616971 3 17531534165677347704 12633257 1 15625944295890842407 12969540 114 15213025929441840488 13257819 101 13335318514937223654 13583140 156 16916773055343953021 13782708 43 18130505216085664118 14251751 18 18343300370691173042 14251764 75 8934182376233565431 14480069 147 17749117707562744683 14848178 5 18410003338669720871 14950920 106 15554167077381833251 15163728 17 8142088692775804073 15274700 34 16414631731265101223 15537594 2 18041287577936304937 20626108 58 18334570252703718656 20739085 24 14549023169779423552 21054139 6 18114180839650976170 21133410 62 14231758431865053518 22393880 68 16370720456916383641 23559900 14 18271515455732567153 24771293 8 17894914045213612604 2838139 119 10737290164481818006 3004659 81 18114452462035792303 3383291 50 18273491261780929751 339767 52 18410848837452232543 3459 110 15626213650401213629 3737641 26 17202502017073592086 4015057 19 17022915561736362260 4098825 35 14346067582588645265 439807 62 17968380147584394979 44062 13 18334008394294177749 508706 21 18343302540103520375 5104073 3 18202563999154105401 57307002 182 13973397037112041131 574716 61 17603589629543209877 57724786 102 9870656186274498183 602551 16 18201431463543641902 6431902 208 18409445912150107411 7495541 125 18201148889561764568 7970288 3 18337669832091982859 > 515.21 13.62 2.96 2.01 0.75 0.9 0.23 9.68 -1.42 4.32 -0.02 -1.67 -0.21 -1.03 > 1099.808 > 286.7 > 2 5 10 $$$$