52103792 -OEChem-05072407413D 53 56 0 0 0 0 0 0 0999 V2000 -6.0677 -1.9190 0.1741 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -0.9359 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 1.6306 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 1.5514 0.9187 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.8237 0.6207 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -0.5943 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.5087 2.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.7034 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.5842 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 -0.2546 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 0.8086 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 -1.4820 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -1.7667 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7214 -0.9842 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -1.5422 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 -0.0177 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -1.7036 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 0.1983 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.7030 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 -1.0001 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1830 0.3438 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 0.2916 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0607 -1.2405 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3243 0.6616 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3496 -0.0578 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8497 -1.4373 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2244 1.2814 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 -0.4892 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 3.7522 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8611 -0.4889 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5548 0.8532 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 0.4158 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 0.4123 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 1.8073 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2922 -2.5767 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -1.2013 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -2.7764 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -2.3813 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -0.1381 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5339 -2.6252 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 0.7693 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 2.3226 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 3.1637 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8590 -1.8003 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5490 1.5830 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0964 -2.4836 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9964 2.3325 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3727 0.3030 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 4.5892 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 4.1332 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 3.3217 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9004 -0.8062 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3547 1.5766 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 32 1 0 0 0 0 5 21 1 0 0 0 0 5 28 2 0 0 0 0 6 28 1 0 0 0 0 6 32 2 3 0 0 0 7 33 3 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 29 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M CHG 1 4 -1 M END > 52103792 > 1 > 1 57 29 19 60 36 53 59 23 16 15 33 61 18 31 38 44 45 11 22 49 58 52 25 9 41 34 37 56 54 32 48 30 35 5 55 50 3 46 42 27 24 10 40 51 6 7 17 28 47 39 43 8 26 12 14 21 20 13 4 2 > 45 1 -0.08 10 0.03 11 -0.15 12 0.42 13 -0.15 14 -0.14 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.04 21 0.23 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.5 3 -0.36 30 -0.15 31 -0.15 32 0.3 33 0.49 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.86 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 6 -0.58 7 -0.56 8 0.08 9 0.08 > 8 > 8 1 2 acceptor 1 3 acceptor 1 7 acceptor 3 5 6 28 cation 5 1 5 20 21 28 rings 6 14 17 18 23 24 25 rings 6 20 21 26 27 30 31 rings 6 8 9 10 11 13 15 rings > 33 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 031B0A7000000001 > 110.3781 > 40.673 > 10 15 17775564238890943798 10162869 55 18411417323766145943 10165383 225 12391509785289988892 106641 1 18342173376263891498 10670039 82 14345787228524734903 10674148 151 18333169458580228563 11146851 88 18201718461695353471 11408170 108 16226599681737442786 11719270 70 18343585135465529326 12741549 16 17603581924662584300 13811026 1 18260550047627074561 14040221 8 18333737883636491469 14118638 360 10663831762211976279 14150022 121 13901918769706530811 14251764 46 18333449837807807607 15065858 18 18342735204782650631 15183329 4 12829484857520566831 15347591 1 17970918987897753006 15510794 2 18201721730197549879 15840311 113 17989203772938963080 15849732 13 18272368664423999270 16120349 18 17458350767065675780 16664035 7 18343581824151674400 16728433 110 17989484139655589441 18335252 98 16988847150830965702 21781055 127 15140956215133167493 21792934 111 18413384345631357897 232437 2 18272088288379135247 23559900 14 15936986240058355628 249057 3 18187083970456415815 335352 9 15213023751867268042 4073 2 18041286582000192963 4149490 64 18263369242991365843 4325135 7 16056876927494473530 44426699 60 18270961366491681136 59682541 35 17560797744933819090 6126387 218 18343864399271891491 67123 10 18343300357669140335 9663363 56 17748825212448472878 99344 41 18410293605946114119 > 650.42 34.82 2.26 1.22 24.52 1.67 -0.64 -6.28 -1.04 -2.85 0.52 -0.86 0.28 -0.03 > 1401.655 > 357.9 > 2 5 10 $$$$