40572476 -OEChem-03292401363D 47 49 0 1 0 0 0 0 0999 V2000 -0.5215 -0.3380 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 0.2922 -0.0516 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7482 -0.0004 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4986 -2.6047 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 0.8888 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1591 -0.9526 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 2.3655 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 0.1093 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -1.5113 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 3.2151 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 2.8778 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -0.6375 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 4.5769 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 4.2395 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -0.8970 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 5.0890 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9675 -0.6421 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -1.2699 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 -1.4400 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 -1.9116 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 -1.2791 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -1.9068 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -3.1044 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9143 -2.5649 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6864 -2.5939 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.7742 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 0.1167 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 0.9780 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 -0.7314 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 -1.6834 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 2.8297 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 2.2403 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 0.4364 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 5.2383 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 4.6382 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -0.0202 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 6.1491 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -0.1535 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -1.3107 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7973 -0.9878 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -1.2776 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -2.3983 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -3.9816 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -3.0053 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6347 -3.6407 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9313 -2.5604 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5104 -2.1071 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M CHG 1 2 1 M END > 40572476 > 0.8 > 1 47 57 58 39 19 53 6 8 46 32 4 55 61 69 64 77 48 70 44 62 27 49 59 34 65 68 51 31 37 17 23 79 60 76 71 29 52 72 24 10 18 28 33 66 13 14 25 21 3 67 38 54 36 41 12 5 15 30 75 16 45 35 11 22 74 80 73 2 20 56 40 7 50 63 26 42 78 9 43 > 41 1 -0.57 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.91 20 -0.14 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.14 27 0.45 28 0.45 3 -0.55 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.71 6 0.65 7 -0.14 8 0.57 9 0.17 > 7 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 17 18 20 21 22 rings 6 4 9 15 19 23 24 rings 6 7 10 11 13 14 16 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026B163C00000001 > 69.9465 > 40.596 > 10411042 1 18411139125585874110 11049842 53 14926991244020362883 11056379 131 18124604085381014782 11265709 11 18341617001150961446 11991303 11 17684942305656317340 12107183 9 18270414823813795491 12342043 65 17605854714287386819 12516196 113 18411136939632539510 12788726 201 17975964380664499035 13004483 165 18340762663657979918 13134695 92 18411136982544990909 13533116 47 18266746977419791475 13590594 115 18337684040070411401 13631057 29 18335423405682739838 13899415 180 18412252939575928925 13955234 65 18051979413677946777 14251757 5 18119801418179386949 14866123 147 18121779431313698361 15878777 1 12456895533685487252 15927050 60 17694222570758352694 17539 30 18194679272169174748 1813 80 18129958826618281487 19301676 85 16110091846770284990 20505436 4 17197147661945220325 21049683 271 18263371441814213476 21120745 212 18268444455500464772 2132832 1 18060430131358276681 21703447 108 18410283702141244320 23559900 14 18263639731705308211 244849 19 18118096247728170485 249999 5 18053664960360304321 255183 313 17836098775008223729 283562 15 18262802839847334674 3004659 81 17749107773282594582 314194 84 18410858801634499414 3421961 26 18339079409981639045 4409770 3 17975129847377047693 463206 1 18334298698917703122 5309563 4 18411419501220047838 5385378 56 18054229009957631585 5969126 39 18339920420866451630 59755656 520 9223221932475323370 6058803 2 17899990322762914934 6697151 62 18268688633223094703 77188 2 18411139147161424668 79837 15 17476922351028540752 > 493.68 13.2 6.25 1.18 3.77 10.76 -0.05 -22.56 0.34 -3.16 -1.36 0.46 0.21 0.62 > 1055.4 > 271.9 > 2 5 10 $$$$