49795596 -OEChem-05072405453D 49 51 0 0 0 0 0 0 0999 V2000 -1.5670 -0.8218 -0.4334 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 -3.6136 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 3.5448 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -1.0199 -0.8621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 2.6835 0.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 1.2848 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -3.5735 -0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 0.3517 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 1.5940 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 0.2148 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 3.4549 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 2.4421 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.3089 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.2044 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 1.5581 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -2.6467 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1508 -0.1284 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 2.8177 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 4.8442 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.0330 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -0.6461 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1924 -0.4555 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0938 -1.0686 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8072 -0.9733 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -3.9805 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -4.9342 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 2.8464 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.9454 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -0.5457 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.4141 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 4.4083 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -1.8017 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -2.9229 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -2.7672 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 3.3945 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 1.7973 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 2.7676 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 5.5171 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6483 5.2942 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 4.7996 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 0.3654 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -0.7209 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -3.9313 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -0.3818 2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 -1.4696 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 -1.3019 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -4.3875 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -5.3977 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -5.7219 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 25 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 49795596 > 0.8 > 1 115 77 76 108 51 86 48 79 109 62 58 96 112 117 47 113 85 70 66 54 98 22 100 72 39 59 102 91 36 94 104 74 118 45 78 107 41 55 110 83 88 68 43 105 52 16 97 114 75 31 65 80 73 82 49 84 63 103 57 38 27 81 12 29 13 24 28 99 53 3 67 89 37 116 33 106 4 21 87 17 46 7 69 71 6 64 40 25 34 15 19 56 60 90 93 35 9 32 44 14 26 18 111 101 42 2 20 8 23 50 5 61 11 30 10 92 95 > 33 1 -0.08 10 0.41 11 0.37 12 0.72 13 -0.01 14 0.37 15 -0.15 16 0.3 17 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 3 -0.87 30 0.15 31 0.4 32 0.4 4 -0.87 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.62 7 -0.73 8 0.04 9 0.26 > 8 > 9 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 3 11 18 19 hydrophobe 4 3 5 6 12 cation 5 1 8 9 13 15 rings 6 17 20 21 22 23 24 rings 6 5 6 8 9 10 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 02F7D20C00000001 > 62.0417 > 45.75 > 10050765 1 18412547575018931493 10074138 170 17333080928268018448 102385 1 18338517413448901324 10411042 1 18196659497169478318 10622 236 17463411607855293826 11719270 70 18268705193963256209 11763715 3 17905630812781108014 12107183 9 18056214475234631521 12236239 1 17346049986478574997 12597179 24 18118688952655601970 12788726 201 17472440759209227202 13533116 47 18409454678388978331 13955234 65 18411421747366280336 13968360 50 18266732674419209596 14150023 24 18194394722734585576 14394314 77 18121502340992201570 14739800 52 16917065598694122481 14790565 3 17837778085746349949 14863182 85 18264495159883249732 15042514 8 17691133629898877772 15927050 60 18197501946161706478 18681886 176 15410062931698758337 21049683 118 17342636079893507888 21703447 108 18336540542975161793 21796203 349 18051728514225887114 22182313 1 18260256456922513245 22956985 138 18336537210929599954 23366157 5 18409174307255994148 23559900 14 18264478504247436513 244849 19 17969480672370103957 249999 5 18340769333720974600 32027 91 18335137553992235203 3421961 26 18411985740986042377 345986 75 17917154896914045321 4058900 60 18121785199143436828 4073 2 18194410111702159811 45266715 3 18188198914529752603 504843 32 17614844445456245884 5104073 3 18129678447807583017 5385378 56 18270406104033775697 59755656 215 18337956791430402100 613672 6 17910948050464472015 6669772 16 18263644120576673227 6673363 416 18052546479281754518 6679774 75 18189321537855888738 7970288 3 18265614286827561379 79837 15 17691683815536647002 9841814 1 18342748372936031134 > 508.14 13.81 6.37 1.21 21.33 2.86 0.11 4.14 1.86 -17.79 1.86 0.03 0.84 -0.69 > 1065.887 > 288.7 > 2 5 10 $$$$