24982438 -OEChem-04252403153D 53 56 0 0 0 0 0 0 0999 V2000 7.9036 -3.6516 -0.1464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 0.8706 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 3.1674 0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -0.3151 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9702 -0.7392 0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 0.8175 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7091 -1.1156 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 0.6336 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0349 -1.7530 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3903 -0.0597 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -0.0368 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2516 -1.3517 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -1.0816 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 1.2858 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.8037 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.5187 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9701 1.5635 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.9424 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 2.0799 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 2.0736 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 1.1303 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 3.0986 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 2.4861 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -0.0241 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 0.1322 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 -1.3021 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4402 -0.9897 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -2.4238 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -2.2677 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 -0.4703 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 -1.9179 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 1.0470 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2782 1.4669 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8469 -2.5207 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4649 -2.2588 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0858 0.7006 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2141 -0.7731 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7013 -1.8277 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1508 -2.1069 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9611 -0.5898 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -2.1132 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 2.1228 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 2.6125 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -1.8943 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -1.9294 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -2.9109 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 0.0233 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 4.1566 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 2.9867 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0773 1.1142 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -1.4651 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5186 -0.8533 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -3.4137 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 47 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 2 0 0 0 0 11 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 M END > 24982438 > 0.8 > 1 21 19 31 33 29 30 27 32 18 24 17 16 7 8 15 10 14 11 12 3 26 2 6 28 4 22 25 5 23 36 13 35 34 9 20 > 39 1 -0.18 10 0.27 11 0.1 12 0.27 13 -0.15 14 -0.15 15 -0.14 16 0.12 17 -0.15 18 0.14 19 0.71 2 -0.28 20 0.05 21 0.09 22 -0.15 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 4 -0.84 41 0.15 42 0.15 43 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.37 8 0.37 9 0.27 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 2 20 21 22 23 rings 6 11 13 14 15 16 17 rings 6 24 25 26 27 28 29 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D33A600000001 > 83.7078 > 45.674 > 10066227 49 18411135836073662999 10258705 36 18114474460822490563 10411042 1 18339361856433738136 10622 236 17629176476350354278 10917259 128 16486144873314647697 11273773 46 18334296439959558083 11456790 92 17846511348429346891 117089 54 18054798282847068590 11761917 87 18261971690713921299 11828042 163 17980200778204692733 11828532 37 18260841418388322578 12144600 37 18262521524085334779 12539765 74 12252166452083412233 12592606 108 18411982442435620622 13248334 5 18195527215464298024 13533116 47 18343300405246298064 13617811 41 15936406740989391822 13685833 64 18410013239006980120 14202775 3 18263085565546453483 14216079 64 18411418406066333614 14251764 18 18131918173682559240 14400156 413 18268981141291820129 14725015 67 18338513050383678866 14919807 6 17677319516964929661 150020 25 18113330908778421231 15152005 77 17915736484197605350 15183329 4 18408885131080934513 15351339 4 17823133420488998898 15419008 47 17822003203506787117 15483637 11 18049443944376417210 19301679 30 17774450365308930044 19315958 150 18338796848537159776 1979834 28 17346321462855505558 19841028 212 18409445878249045674 20165401 70 18342736338232387670 2026 5 18339358569945480575 20721686 56 18408326579290101451 20771845 140 16487258767917569838 20982279 24 17968678072459904099 21130935 74 18268995457091550659 21267235 1 18410295808794273272 21279426 13 18333725806525694701 21315759 40 17775287188104853971 21682296 61 18409736144696366955 21781051 124 17823435936146319667 21792934 111 18272081708600046945 23522609 53 18124912098354849769 23523787 8 15358276896756662514 23523788 1 17273419358315544190 23559900 14 18338792424572970056 23569917 315 18337115657215819627 23569943 247 18339643343625743659 3004659 81 18187363234189620320 3103668 31 17969494914514527269 33532 11 18411699906950069559 335352 9 18410575119049197926 3383291 50 18409446985897356242 34797466 226 16733264659147091044 4073 2 17970349428100108658 439807 62 18334297561214618758 46194498 28 17675925426500002020 465052 167 18343023281477302484 5718773 13 18410292463600078202 59755656 215 17967527978616595195 6138700 20 18408886200490672859 9962374 69 18341885342386784246 > 571.99 26.76 3.45 0.72 19.59 0.33 0 -21.6 1.58 -7.06 -0.1 0.69 -0.09 0.89 > 1231.16 > 317.5 > 2 5 10 $$$$