53299926 -OEChem-04262402063D 54 57 0 0 0 0 0 0 0999 V2000 1.9650 0.8109 -1.6749 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 1.8654 -2.7742 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 -0.2575 -2.3529 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7607 2.4208 0.0312 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -3.4973 -1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 0.8252 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -2.1701 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -1.8184 0.2541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -4.2499 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -0.7931 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -2.0973 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -0.8671 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 0.4292 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -2.9285 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 1.2628 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -2.5222 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 0.1713 1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 0.7763 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 2.4437 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 0.5521 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 0.9246 -1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -2.1382 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 1.9573 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 2.7910 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -0.9225 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 1.5755 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 -0.1200 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.5479 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.1678 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 1.9268 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 0.2311 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 1.2546 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 0.5815 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 0.9616 -1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 1.3362 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -2.5233 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 0.1403 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 3.1094 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -1.1384 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -2.6271 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -2.8786 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 2.2272 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -4.7140 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 -4.8464 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 3.7097 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 2.1159 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -0.9093 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -1.1262 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 -0.4482 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 2.7238 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -0.2890 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 1.5287 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 0.8741 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4779 1.5501 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 35 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 34 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 35 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 M END > 53299926 > 1 > 1 29 16 35 51 49 11 38 10 45 32 14 9 19 34 47 52 40 41 46 17 15 30 48 33 43 8 31 21 42 36 44 25 18 50 23 24 22 7 39 6 20 28 27 37 3 4 26 12 5 13 2 > 52 1 -0.34 10 -0.05 11 -0.09 12 -0.24 13 0.05 14 -0.07 15 -0.14 16 0.72 17 0.57 18 -0.15 19 -0.15 2 -0.34 20 0.09 21 1.16 22 0.44 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 0.27 37 0.15 38 0.15 39 0.37 4 -0.19 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 0.03 8 -0.73 9 -0.88 > 8 > 11 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 cation 1 9 donor 5 7 10 11 12 14 rings 6 13 15 18 19 23 24 rings 6 20 26 27 30 31 32 rings 6 25 28 29 33 34 35 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 032D4AD600000001 > 86.6399 > 55.902 > 10006869 2 18340480054519726638 10165383 225 18409733942058983416 10906281 52 17604161371178686872 11513181 2 18059571343905091423 11578080 2 18194124006176301573 12035758 1 12685094803958607508 12035759 4 18190484717024091631 12107698 1 17346883338824723848 12422481 6 17749936817464581388 12788726 201 17632017429944684681 13782708 43 12391506495086973393 14394314 77 18270408188095747713 14790565 3 18265050430223791600 14840074 17 18113902679819201812 14856354 85 16878227575215128915 14955137 171 18048890876577930234 15297060 5 18341619247745989794 1601671 61 18259980500503542862 17980427 23 17749686116003224517 21033648 29 18270954777478696626 23559900 14 17987799751870804800 350125 39 18337945706768547250 4173938 77 16879360111184204220 7226269 152 18272376394806248449 > 664.51 13.68 3.5 1.81 1.43 2.86 -0.46 -7.92 -0.66 0.68 0.07 -0.43 -0.8 -0.19 > 1475.818 > 355.8 > 2 5 10 $$$$