53301720 -OEChem-03292402033D 54 57 0 0 0 0 0 0 0999 V2000 0.7518 -3.4102 -1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.9593 2.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -0.4845 1.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -5.0454 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 2.3318 1.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 3.8292 1.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 0.3964 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 1.3919 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 1.0052 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -1.0016 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 2.5788 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 1.2406 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 0.4370 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 -1.5388 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -1.8226 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 1.4063 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -2.8969 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 0.8926 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -3.1806 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -3.7177 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 1.2451 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 1.7227 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 0.2919 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 1.9135 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3555 1.4006 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 1.8782 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 0.7120 -0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 2.3334 -1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 1.7172 -2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 1.7327 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 -2.5039 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -5.8144 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 3.0246 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.8568 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -1.4233 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 -3.7573 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 4.0536 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 4.6071 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 0.9987 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 1.8547 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -0.5058 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 2.3951 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 1.2752 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 2.1244 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7153 0.2441 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 3.1247 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 1.8382 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 2.0588 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 -1.7313 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -2.0813 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -3.0822 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -5.8363 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -5.4796 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -6.8453 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 53301720 > 1 > 1 17 24 9 27 16 20 23 33 10 26 32 25 31 34 15 7 36 5 28 19 3 35 30 12 13 4 8 14 29 2 18 11 21 37 22 6 > 48 1 -0.36 10 0.05 11 -0.07 12 0.57 13 0.57 14 -0.15 15 -0.15 16 0.09 17 0.08 18 0.09 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.28 33 0.27 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.03 6 -0.88 7 -0.05 8 -0.09 9 -0.24 > 7 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 7 8 9 11 rings 6 10 14 15 17 19 20 rings 6 16 21 22 25 26 29 rings 6 18 23 24 27 28 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 032D51D800000001 > 118.9769 > 60.982 > 105312 117 18334863826666716540 11421498 54 18199455589804652189 11991303 11 18261116313074020638 12160290 23 18055055808088565259 12633257 1 12107798427519398844 13149001 5 18127962212260711801 13257819 37 18335142011540079951 133893 2 17979072678508598921 13583140 156 17313115141564349200 13692115 46 17626147287270833356 13911987 19 18408887321730825401 14747281 78 17389670683110922517 15163728 17 17896606085211106621 15484559 13 18270378547760851773 15849732 13 17898263058482807418 17980427 23 13768224795360646257 1813 80 17257092000524893634 19319366 153 18268133293720016319 20511986 3 18260824956522313192 20587220 17 11824832414801544887 20775438 99 17697284641500395069 22907989 373 18193277631024334989 24941158 1 17320950093988644303 26353 1 17256238774905637253 2838139 119 17022612061887939228 340366 18 18260836990729831276 4058900 60 18263928744059667985 4409770 3 18339935929576853378 44802255 64 17968105231027312286 46194498 28 17681534954283197365 57527358 35 16660641838791498041 5951187 136 16232480844579736869 6691757 9 18272084990455805650 > 625.11 9.24 5.92 2.49 5.3 11.01 0.99 -9.79 5.96 -3.11 0.08 -0.98 -0.83 1.04 > 1385.195 > 335 > 2 5 10 $$$$