104623 -OEChem-10101915153D 60 62 0 0 0 0 0 0 0999 V2000 9.3258 -3.2823 -0.2978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 -0.9829 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2045 -1.6381 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9825 0.1349 -0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 1.4080 0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 2.3372 -0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 0.4685 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 2.6049 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 1.1390 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 3.2762 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 0.7680 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 2.9776 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -0.4028 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 2.0573 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 1.3121 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.9671 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 0.4594 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 1.1144 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 0.3606 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9106 -2.0876 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7667 -0.5234 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2027 -2.6468 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -0.7833 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 -1.1162 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4601 -1.6363 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3759 -1.9690 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4351 -2.1012 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9684 -2.2291 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4600 -0.9861 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 0.0730 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7317 -0.3814 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 2.3536 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 3.3271 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 0.3857 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.3941 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 3.6633 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 4.1355 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 0.4282 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 1.4864 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 3.3298 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 3.8612 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -0.0636 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -1.1910 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 1.3801 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 2.5549 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -0.1283 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.0937 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0745 -1.7462 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 -2.8625 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 -3.5152 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0502 -2.9484 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0177 -0.3210 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -0.9679 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9162 -1.8251 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7575 -2.4296 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7878 -2.9718 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2793 -2.3854 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4168 -1.3007 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6177 -0.6651 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1266 0.3921 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 29 1 0 0 0 0 4 60 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 104623 > 1.2 > 1 33 48 22 35 25 84 38 61 14 23 63 58 80 62 11 44 16 51 73 69 70 27 36 60 2 76 46 29 83 37 9 67 81 15 72 47 57 74 65 30 64 12 66 42 20 77 13 32 56 43 54 7 21 53 41 31 10 34 50 68 45 79 5 49 24 71 52 85 55 28 8 75 39 82 6 40 26 78 19 4 17 18 59 3 > 36 1 -0.18 10 0.27 11 0.27 12 0.41 13 0.28 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.56 20 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.18 29 0.28 3 -0.56 4 -0.68 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 60 0.4 7 0.27 8 0.27 9 0.27 > 12.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 6 cation 6 14 15 16 17 18 19 rings 6 21 23 24 25 26 28 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000198AF00000001 > 76.358 > 45.681 > 10 15 11383840376888702637 10055352 69 10737295653998297999 10209105 3 18409445852584729883 10411042 1 18410576184196754124 10533779 1 9079114423754429174 10666366 153 18335416873026621637 10864689 126 18187928421874153763 10917259 69 18338234844579174513 10930396 42 14620794895463857595 10981352 41 18202001066227227638 11135609 201 10807942540063047233 11273773 46 18407757037405587679 11409948 8 18201427096764578754 11421887 45 8574133996452755366 11607047 74 18263367065992196828 117089 54 18410300181493227242 11761917 87 18189349012651327227 11963148 33 18264485097355480746 12342043 65 18342451552268525456 12498461 61 18339361868943626345 12539745 222 17917998235450073417 12559415 193 18187915150946779173 12592606 108 18410293606024637665 13248334 5 17976824512644772381 13530399 1 11819535015302790639 13782708 43 18342736304505138624 13947934 56 18335697235000959429 14114211 68 15647323148457634209 14216079 64 18411418431883584243 14347424 109 18059014020543417761 14359421 15 17967810518397874458 14428016 167 18341611546733003839 14919807 6 17822276974213618565 14931854 50 17530681008941410490 15152005 77 18130787824105690103 15510794 2 18411696595134756048 15510800 12 18343303643334621879 15684393 108 18114464556452721614 15803439 3 14562535085105502960 16067689 68 17916881131504260731 16126227 98 9367350332340151401 1768 4 8862946096117194071 19841028 212 18409728503807135875 2026 5 18412824655542647503 20721686 146 8502359046107004362 20982279 24 17895771702911610443 21130935 74 18124879221360244147 21304304 249 18410859884055695135 21307412 95 17677059044230707139 21585481 104 16515402971802198799 21781055 127 12391212913979836602 21792938 131 18186790362318472867 23522609 53 18049480052150897124 23559900 14 18409162178980954824 23569917 315 18190184684887210371 25269216 80 13695879177290866105 255183 451 18260551151518650892 270888 7 9439404618710234768 2748736 6 9439404597324633922 2835820 83 18411700959275787398 2851757 41 18410581681739127282 3103668 31 17968083211253297541 3146122 72 15502951851666592772 3504750 166 18202564008492664341 406291 66 18411418422988181698 439807 62 18333733532907940551 465052 167 18130788928903502476 474113 269 18411981369363651199 5470011 282 17240773929118033750 5718773 13 18410856555830216458 57303763 176 18270963450653307345 59682541 52 14346065413762133984 636775 8 18199194997813106990 6712543 237 16271932635970160575 9980921 177 10519440554675224676 > 571.11 34.27 3.86 1.1 55.76 0.47 0 -43.88 3.53 -1.07 -0.11 -1.54 -0.03 1.44 > 1176.061 > 329.1 > 2 5 10 $$$$