56589081 -OEChem-04262416153D 68 73 0 1 0 0 0 0 0999 V2000 -1.4661 -2.7065 1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -2.4749 -1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 0.4159 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -1.4802 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 0.0167 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.5617 -2.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -0.9376 -1.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4045 -0.7948 -1.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0720 -0.0870 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -2.2266 -0.7441 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4425 -0.2156 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -2.1841 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -1.1104 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 -0.2510 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -1.0424 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5107 -2.9098 -0.3637 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5329 0.5504 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1036 1.0504 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -4.4221 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 0.2335 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 0.9005 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 0.5613 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 1.8865 -2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 1.7368 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 2.2211 -2.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 0.4145 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 1.3888 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.1472 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -0.7876 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 2.7664 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 0.7953 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 0.6778 3.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -1.2571 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5907 3.5506 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 1.5794 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -0.5244 3.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4813 2.9571 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -1.8065 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -0.8609 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 0.0964 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 0.9129 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.8208 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -1.8090 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 -0.1265 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 -2.0548 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -0.6132 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.6239 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 0.7540 -3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -4.8041 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 -4.8859 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -4.7590 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8086 -0.6088 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 1.1114 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.4428 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 2.2632 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -2.7988 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 2.0219 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 2.8693 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 2.0858 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 -1.3717 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 3.2387 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 -0.2774 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 1.2479 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -2.1934 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 4.6232 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 1.1173 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5776 -0.8901 4.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0072 3.5675 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 23 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 31 35 2 0 0 0 0 31 62 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 37 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 56589081 > 1 > 1 13 14 5 7 12 11 6 2 8 10 4 9 3 > 47 1 -0.57 10 0.06 11 -0.33 12 0.57 13 0.3 14 -0.18 15 0.18 16 0.28 18 -0.15 2 -0.68 20 0.3 22 0.54 23 -0.15 24 -0.15 25 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.66 48 0.27 5 -0.66 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.48 8 0.3 > 6 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 6 cation 1 6 donor 5 6 11 14 17 18 rings 6 17 18 21 23 24 25 rings 6 26 28 29 32 33 36 rings 6 27 30 31 34 35 37 rings 6 4 7 11 13 14 15 rings 6 4 7 8 9 10 12 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7B1900000001 > 121.4423 > 61.104 > 10692045 39 18189055304758385386 10985338 1 14836126512079561780 11475781 23 16988842744220828840 11720765 8 16481924826863792799 12107183 9 17822559535178945774 12422481 6 17530955857052478534 12539747 91 17344897728494716887 12616971 3 17822006523373678574 12788726 201 18192720162177917463 13540713 5 17896040008647899542 13782708 43 13623533450159292977 14068700 675 18050564342535227111 14747281 78 16917072097301316235 14950920 106 16660652830082338697 15021287 119 17530958064507393559 15131766 46 17024890387577680045 15238133 3 18341897381233050828 15352257 5 13551470319987667864 15392192 29 17894911798940383882 15513586 35 17679600088464362941 15776043 110 17458625571710723032 15950262 2 17558526227758559776 16090146 7 18041825316564535451 16112460 7 17603583071249520138 19246450 95 17607224490314989212 20715895 44 16559023892511355416 21033648 29 17346600802341867788 21756936 100 18273214175938749879 21814621 53 17917708003072228754 21987483 16 16807600485182064025 22033318 11 17677908832969291084 23522609 53 18042141975838936596 23559900 14 18342747278136492222 23569914 152 15406142880260667765 23569943 247 17097744942957357226 249057 25 18261946452905619903 2838139 119 17846487111074677097 3459 39 18339634543211275897 3610482 184 18189353405379185621 3680242 22 17821728338674511964 392239 28 17167871846390193449 437795 51 15502381111038056224 44249763 50 17203602688542906749 44280116 191 15905766422751845104 5104073 3 18040714826825224906 563151 248 17967534558253759843 6058803 2 17825109457236577942 6201320 77 14274858725195836033 6376802 90 16486965228462094855 7808743 9 18341343227673098389 8863177 126 15068624872764532072 9555976 147 18339349859804402762 > 728.89 18.83 3.59 3.05 1.33 1.63 0.52 -12.44 10.52 7.4 0.3 -5.29 -1.42 -5.02 > 1622.235 > 384.5 > 2 5 10 $$$$