50904122 -OEChem-04262418233D 61 65 0 0 0 0 0 0 0999 V2000 -2.5846 3.4593 0.4187 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 2.7710 0.6590 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 3.8974 1.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 4.3596 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 -1.4020 -1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -3.1458 -1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 -2.8431 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 0.9768 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5197 2.0273 0.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -2.6935 0.4098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 -0.6391 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9654 -0.1200 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 0.5025 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.9319 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 1.5254 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 -1.5982 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 2.8153 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -3.7735 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 2.3313 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 2.1026 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 -3.5215 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 1.9184 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.8113 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -3.4651 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -3.3451 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -3.2321 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -3.0593 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -3.1101 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 2.4299 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 0.9116 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -2.8988 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 2.1489 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.6304 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 1.2490 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 0.0472 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -1.2048 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -0.9193 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 0.3436 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 1.0158 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 0.1229 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0851 0.4634 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.3310 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5245 2.3500 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2936 1.0781 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -2.7873 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.9141 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -4.6900 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 2.2863 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 1.5087 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 -3.5981 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -3.3933 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -2.9737 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 3.1362 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 0.4084 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -1.9447 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -3.6987 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 2.6346 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -0.0804 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -0.0510 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -0.9473 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 0.4187 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 5 16 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > 50904122 > 1.4 > 1 82 15 59 49 64 44 46 43 14 42 80 75 69 53 26 56 38 7 22 2 41 5 17 10 83 33 47 61 76 18 77 32 16 36 63 62 81 66 48 54 3 45 34 39 72 31 27 21 50 29 57 68 23 79 65 25 78 13 35 67 30 40 60 20 51 4 9 52 19 37 74 28 71 11 55 8 70 73 6 12 58 24 > 43 1 1.5 10 -0.73 11 0.06 14 0.36 15 0.36 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.01 21 -0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.56 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.65 45 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 8 -0.36 9 -0.85 > 9.8 > 12 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 17 19 20 22 rings 5 6 7 26 27 31 rings 6 21 24 25 26 27 28 rings 6 23 29 30 32 33 34 rings 6 9 11 12 13 14 15 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0308BC3A00000001 > 83.0993 > 61.074 > 10864689 126 17690004427827115502 10939801 23 18120372323098237368 11513181 2 18202282459457772286 12156800 1 18191331410340430582 12422481 6 18409160026901146082 12522641 33 18117825622272132765 12788726 201 18194128649478501884 13122387 1 16463331960657719687 13165054 160 18050853209293598209 13642711 20 16629945725144692298 14394314 77 18342178886754788737 144659 178 18264218078505056804 14647877 51 18268996384567590230 14725015 67 17905326582999279499 15001296 14 18045499978385627136 15297060 5 18202288030151349507 15326923 133 18057328288860857830 15968369 153 18201156650372554510 17627616 140 18334574616237803162 19311894 1 18193554699512844866 20580484 21 16681190311251919053 20764821 26 18191865617565500158 21133410 38 18129668483314631257 21796203 349 16970303659394712898 238918 7 18272375299800623886 3027735 51 18411134736635946641 338550 245 18334860528500766980 354706 109 18121192330353055232 373842 8 18335985371397924314 4403749 210 18336812153198808480 463206 1 18193562387988900033 5085150 59 18339065043152711768 5265222 85 18190470543922840789 6287921 2 18269841908576579851 9543594 6 18338522919680273030 > 682.8 11.55 6.73 1.57 11.83 2.58 -0.02 -3.87 -2.32 -2.77 0.39 0.07 0.04 -0.46 > 1460.533 > 381.5 > 2 5 10 $$$$