54676646 -OEChem-05082403263D 49 50 0 1 0 0 0 0 0999 V2000 2.2498 -2.5016 -2.5952 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 -2.7511 -0.4949 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -1.0543 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 1.2881 -2.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 3.8739 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 2.9196 2.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 0.6654 2.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -1.7710 -1.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 1.1547 0.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -0.8614 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.1726 0.5415 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 0.6945 -0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6430 -0.7679 -0.5519 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8218 -1.6326 -0.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0423 1.6016 -1.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7391 1.1999 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 3.0726 -1.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7125 3.4725 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 2.4590 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.7670 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -3.0485 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 0.2745 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -1.3617 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -1.3950 1.0911 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6502 -2.7189 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.0898 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 0.0375 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 0.7112 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -1.1250 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 1.4539 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 3.2678 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 3.6541 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 4.4347 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -0.5630 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.8075 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.6812 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -3.5802 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -2.9977 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 1.4370 -3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 4.8042 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -0.5763 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.1967 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -2.7544 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.8682 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -3.5638 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -1.9806 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 -0.7308 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 1.0043 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 -0.1888 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 26 2 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 34 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 54676646 > 0.8 > 1 31 39 32 49 45 19 24 9 26 11 43 12 20 16 35 22 18 41 5 52 53 48 28 7 42 30 25 46 50 23 36 17 4 14 13 47 10 38 44 21 29 51 37 6 27 33 15 8 34 2 3 40 > 30 1 -0.29 10 -0.73 11 -0.73 12 0.14 13 0.3 14 0.28 15 0.28 16 -0.12 17 0.28 18 0.14 19 -0.06 2 -0.29 20 0.58 22 0.71 23 0.57 24 0.36 26 0.57 27 0.06 3 -0.43 34 0.37 39 0.4 4 -0.68 40 0.4 42 0.45 46 0.37 5 -0.68 6 -0.53 7 -0.57 8 -0.57 9 -0.57 > 7.2 > 12 1 10 donor 1 11 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 15 16 17 18 19 rings 6 3 12 13 14 16 22 rings > 27 > 5 > 1 > 0 > 0 > 0 > 1 > 20 > 03424CA600000001 > 70.267 > 60.928 > 11640471 11 17416966312725811435 12156800 1 16548115469457563365 12633257 1 17388231680093047609 12788726 201 17972605376800077746 13134695 92 18129958805096069270 13965767 371 18124571318563772008 14022347 108 18114186285083977451 14178342 30 18048027768634869459 14347329 18 16516519981517102911 14790565 3 18119533390914715116 15210252 30 17823156582339718828 15238133 3 17095518449264181433 15420108 30 17983558986792976616 1601671 61 18337396045005823040 16945 1 18124870411802278850 17357779 13 18268990878002311271 17492 89 18267026236014646295 20600515 1 17749385996662405514 20739085 24 18190169268998870704 21285901 2 17983874288684607271 21860390 5 18411418457737700023 22182313 1 18127390290969317922 23419403 2 18058720287655502384 23557571 272 18124324796585135238 23559900 14 18189065334034762963 2748010 2 17832661955500416836 3052486 1 17678458558865295605 3610482 184 15226826277534439756 3797600 57 16308535635566839881 508706 21 17895746306664090837 81228 2 17906199268497422142 9709674 26 18337677537447701115 9971528 1 18411699876895873975 > 508.34 7.48 4.54 2.07 10.85 2.94 0.38 -4.55 -1.07 -2.15 0.4 -1.2 0.37 2.36 > 1038.387 > 292.7 > 2 5 10 $$$$