2261569 -OEChem-05062416223D 51 53 0 0 0 0 0 0 0999 V2000 5.5702 -1.6218 -1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4328 0.0395 -0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 0.1513 0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 0.5634 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -1.9448 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -1.2542 1.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 3.0914 1.7709 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3946 2.4054 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 -0.6621 0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 -1.6624 1.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 2.3183 1.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3527 -0.1930 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.4140 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -0.4798 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -0.0309 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 0.4756 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 1.3045 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.4692 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -1.0728 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.5672 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 0.6924 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 -1.4802 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -0.6590 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 1.2126 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.2309 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -0.1309 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 0.8677 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6658 -1.3049 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9309 1.3766 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 -2.8790 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 0.9125 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3882 1.3562 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.1265 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -1.2642 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -2.2624 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 1.5347 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -2.4481 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 1.8891 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 1.7918 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3711 -2.0938 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 2.0049 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8332 1.8063 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -3.3385 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 -2.7575 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -3.5371 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 1.9809 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 0.5952 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7058 0.7392 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8065 2.3666 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9735 0.7389 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5032 0.9161 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 16 33 1 0 0 0 0 17 24 2 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 27 1 0 0 0 0 21 36 1 0 0 0 0 22 28 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 32 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 2261569 > 1 > 1 3 2 4 > 39 1 -0.36 10 -0.49 11 0.91 12 0.03 13 0.03 14 0.12 15 0.62 16 -0.18 17 0.13 18 0.69 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.24 > 7.4 > 13 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 13 17 20 23 24 25 rings 6 14 21 22 26 27 28 rings 6 9 10 12 15 18 19 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0022824100000001 > 151.0314 > 66.065 > 10165383 225 17822008700769090604 11135609 127 17417518224603200729 11796584 16 17895199943621243410 12107698 1 18131913749956220457 12166972 35 16630528444826925240 12236239 1 16128384778914599726 12741549 16 18408877431239223140 12838862 33 17531513348698624317 13533116 47 16056888992427263574 13782708 43 18337118980829254699 13914758 101 17988929925264656513 14170010 4 17917990603403743048 14294032 229 17096645401575812613 15183329 4 18273217482240570147 15419008 47 18409163312045277813 15475509 8 17676776387589285751 18335252 114 18130498670275644293 18608769 82 17749398109082305371 19319366 153 13407070436189735512 21033648 29 18262509424349812393 21279426 13 18337108943558534500 21792934 111 18201993349390004024 21792961 116 18410023122491431092 221357 26 18342457023724095996 23559900 14 18261113018865239925 23569943 247 18119250566891194491 24893992 56 18187080685950964929 249057 3 17846778541943595325 3009799 131 18342459253027965376 335352 9 17603586360967700207 3633792 109 17418097611073995445 4073 2 18337109093698091574 4093350 32 18340202995355380999 513532 50 18341601647249650834 5385378 56 17313378985948177603 5758199 1 17822292358517543977 59682541 52 18271530810071533670 59755656 215 18186237312127420231 6086070 43 18337669814515546609 70251023 43 17844538700210912454 9658208 31 18041562545753134939 9663363 56 18059855065987908420 > 596.65 21.87 2.29 1.45 24.35 0.15 -0.39 5.21 7.55 -1.83 -0.86 -0.7 -0.27 2.75 > 1296.978 > 323.5 > 2 5 10 $$$$