51692888 -OEChem-04252407583D 54 53 0 1 0 0 0 0 0999 V2000 -4.6325 -2.9227 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 2.2006 -0.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 1.6424 1.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -0.3054 -0.8488 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8678 -0.5186 1.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -2.5915 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -2.9388 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -2.1557 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -3.3956 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 -1.7314 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 -2.3507 -0.6419 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3500 -1.3081 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -1.0761 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 1.4622 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4598 2.3465 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4583 -0.9179 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 0.1333 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 2.6208 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 3.7510 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -0.5394 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 3.7039 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 2.5108 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 2.3804 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.7801 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -3.4586 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -3.7478 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 -2.0803 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -1.3183 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -2.9796 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -4.2952 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -3.7213 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -0.9012 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 -2.5649 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 -2.1490 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.4629 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -2.1306 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 1.2849 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -1.1549 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8414 3.2852 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 0.1802 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -0.0796 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -1.7602 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 2.9197 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 1.7162 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -2.2715 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 4.7177 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 1.6742 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 0.8236 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 4.6351 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 1.5917 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 2.6136 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 3.2664 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.5130 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 2.2576 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M CHG 1 4 -1 M END > 51692888 > 1.4 > 1 86 62 48 95 30 5 90 78 66 43 56 77 36 42 54 74 16 68 84 18 98 39 50 55 13 100 12 11 80 58 28 19 87 57 75 70 65 99 45 71 79 37 4 24 91 35 53 93 73 88 25 49 7 97 69 29 63 9 6 46 17 82 34 8 38 3 96 23 64 40 32 83 44 72 47 92 41 60 27 76 61 26 33 14 67 31 22 85 10 51 94 81 15 21 89 59 52 20 2 > 23 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 -0.11 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.91 21 -0.29 22 0.14 3 -0.68 38 0.15 4 -0.9 40 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.9 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion > 23 > 3 > 0 > 2 > 0 > 0 > 1 > 1 > 0314C55800000001 > 18.5303 > 50.803 > 10087517 78 18412257355319579090 10429389 16 17842297878006608102 10864689 126 18123469367843107044 1100329 8 18410296904364355061 11135609 187 17976530621181060773 12038231 1 18410012130689113865 13122387 1 17833271913485270785 13615921 28 18341040908771565061 13773456 30 16890023905052461484 14647877 51 18268989963617811024 14765038 42 18056495957888777049 18336668 15 18114185258845049076 19930381 70 17257372371721467219 20765182 5 18410576167448667676 3052486 1 18335695032014344738 373842 8 18122337141549612512 463206 1 18409455794790708321 5047190 69 18341321250731536112 59567204 34 18409735067155538732 > 443.98 11.5 5.7 1.09 16.89 2.24 0.08 -5.08 -1.41 -4.27 -0.02 0.09 0.11 -1.12 > 837.696 > 273.7 > 2 5 10 $$$$