24793376 -OEChem-04262409523D 50 52 0 0 0 0 0 0 0999 V2000 3.1754 -2.1271 -1.9962 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5553 -2.8323 0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -2.1536 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 0.5617 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 -2.0990 -0.7647 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5365 -0.6339 1.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 0.3670 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 1.7261 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 0.3483 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3786 1.7260 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 1.5518 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 0.0957 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.2031 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 0.9538 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 2.4021 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -1.6437 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.7855 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 0.5133 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.2441 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -0.9953 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 -0.1888 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 1.1392 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4665 -0.7678 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6139 1.3093 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 1.8884 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3436 -0.0188 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5518 2.1103 -1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -0.5781 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 1.1737 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 2.6491 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 1.7096 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 0.2969 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -0.5556 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6024 2.6522 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 0.8969 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 1.9695 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8883 2.2525 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4731 3.2661 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -2.6595 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 1.2243 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -2.0681 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 -0.8278 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 0.0681 1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 1.6011 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -1.8008 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2084 2.9226 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 -0.4805 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0795 2.8579 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3150 1.4726 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 2.6243 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 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 12 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 2 1 -1 5 1 M END > 24793376 > 0.8 > 1 42 35 34 6 37 41 63 21 61 3 30 48 20 46 62 50 39 11 17 64 43 26 7 27 22 31 29 38 15 45 49 56 23 24 52 5 59 10 47 58 40 12 33 13 51 53 36 14 32 60 2 16 25 18 8 55 4 19 44 9 28 57 54 > 37 1 -0.52 10 0.14 11 -0.28 12 0.1 13 0.13 14 -0.15 15 -0.3 16 -0.15 17 0.09 18 -0.15 19 0.54 2 -0.52 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 0.91 6 -0.73 7 0.37 8 0.37 9 0.14 > 7 > 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 12 13 14 16 17 18 rings 6 21 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017A512000000001 > 87.9761 > 45.753 > 10 15 17821737143710766777 10280341 67 17556007328583581960 10299344 5 10807938193197447625 10554248 39 18410567358207220830 10835480 77 18408322185649262273 10906281 52 18188787144517622888 11089746 13 17418095438057999000 11578821 258 18049159171371745244 12166972 35 12103846778228502938 12422481 6 17385725854217373933 12539765 74 17095815390951232498 12616971 3 12901551264731282963 12661589 4 12823290170075533620 12778500 126 17095235909220373976 12838862 33 18131343147199097216 13685833 64 9223234044066819968 14118638 360 18272651273146073071 14123256 34 9007066763911968760 14347424 109 18113888361342359784 15021287 119 12685091522951876659 15142383 8 18040711481415440616 15183329 4 17704069578111507117 15238133 3 16298393448249033477 15348495 7 14851896901513514737 15352257 5 11527948967436245749 17780758 139 10665220450689362887 18222031 100 14549015460086267547 20511986 3 18272359893304643954 20554085 129 17774993631928459202 20567600 247 12679192595613111244 21033648 144 18409733933442376003 21033648 29 17531254912037245835 21150785 3 15626226840024584080 21298829 104 18342461417966510377 21403212 168 18411976980371253058 21859007 373 17532082813479032773 2303208 19 10663818555487974443 23559900 14 17750254555146376602 23569914 152 16552020883341441501 2748736 6 18409446994560675429 2838139 119 18334290998663151389 3103668 31 17128722798185487263 312425 54 16081084900446163064 32027 91 18192442874082515002 4073 2 18333735736532638683 4169191 19 18411143562345594144 5104073 3 12829788356952544505 59755656 215 18343311353544716230 6086070 43 17417522614048844586 6328613 192 18187928425335579697 636775 8 10015594934525307544 999808 66 11743835902803098253 > 523.1 21.01 2.58 1.36 10.52 0.36 -0.18 -16.05 -3.31 -1.32 -0.78 0.74 0.04 1.44 > 1115.459 > 290.8 > 2 5 10 $$$$