69521812 -OEChem-05042416333D 54 56 0 1 0 0 0 0 0999 V2000 -2.1194 0.0118 -0.0687 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6832 -2.5516 0.7319 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.5623 -0.5915 1.0673 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3429 -1.3469 -0.9538 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 -0.5864 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 1.0012 1.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3783 1.4408 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 2.3428 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3041 -0.4159 0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0521 -1.7086 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 -0.4477 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 -1.5019 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -0.1315 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -1.3437 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 0.7646 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 0.9226 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 1.3881 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0935 -2.1000 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.0335 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 0.4662 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 1.0530 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.8064 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 2.5329 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.2213 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2272 0.7758 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -0.8374 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9167 1.2031 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 -0.6676 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -1.4045 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1890 0.6361 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.9223 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7053 -1.2742 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -0.1967 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 -2.5295 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5480 -1.6180 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -2.1680 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 1.5974 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.8774 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8818 -1.3456 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6380 -2.2329 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5661 -3.0467 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -0.9019 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6991 -2.6501 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 -3.3331 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -3.4587 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 2.1536 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1344 -1.4545 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 2.2198 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 -2.4193 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0527 1.2174 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 4.1472 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 4.6404 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 4.0790 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 1.7618 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 25 1 0 0 0 0 6 54 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 3 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 31 1 0 0 0 0 24 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 69521812 > 1 > 1 27 21 25 33 15 6 22 30 13 24 17 29 10 23 9 31 20 26 34 11 18 16 12 32 14 28 8 7 5 3 19 4 2 > 40 1 -0.08 11 0.08 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.01 19 -0.18 2 -0.34 20 0.05 21 0.33 22 0.14 23 0.05 24 -0.11 25 0.66 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 0.18 32 1.16 36 0.15 37 0.15 38 0.15 4 -0.34 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 54 0.5 6 -0.65 7 -0.57 8 -0.57 9 0.34 > 8 > 9 1 18 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 25 anion 5 1 8 17 21 23 rings 6 11 12 13 14 15 16 rings 6 20 26 27 28 29 30 rings > 32 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0424D19400000001 > 80.6224 > 45.736 > 10 15 18343298168090056382 10391435 84 18409446998871428091 10625338 86 14117520909353021379 106641 1 17846497049496884149 10674148 151 18186523194948696737 11211813 128 18273217482720858702 11315181 36 17917993854989489337 11409948 41 15213285393133016858 11409948 8 18271236227608944992 11410812 94 16588293952678278677 11607047 141 13038915383705591134 11621639 183 13398092889869650651 12089408 11 17967253087281638132 12202916 173 18408606967841091779 12643181 29 17967535710001301251 13692114 37 18113900447386417490 13811026 1 18410013217326623287 14068700 675 18040157301258068477 14150022 121 17561089055987362889 14202775 3 18339645526229064126 14400156 96 17458912656442432308 14461889 52 18411418398109583922 14918687 75 17131542947464235031 15065858 18 18260824899932708055 15183329 4 11025795396743533613 15347591 1 18194402183150274956 15392192 104 15698000751836264799 15461852 350 17603587387791775740 15510794 2 18411135814772555663 15840311 113 18041284349128948012 17686467 74 18412258445703682945 18335252 98 18342741810267895310 18608769 82 18341890796989910374 20105231 36 17632304462840957622 20721686 124 12035440632558627312 21130935 74 18198626532346178106 21267235 1 18410296913186554269 21895431 317 17386274382746899098 22149856 69 17988374659028950376 232437 2 18410013226074813254 23524908 199 12396567534145415384 23559900 14 18191306186530490705 23569917 315 18270124492715870838 23576562 1 12902412221423274387 23729398 52 18192720170636574333 3004659 81 17967253118069095717 3178227 256 17704069608229064824 335507 130 18343863341971725061 3383291 50 18334300894579330691 3552219 110 16773802497807133920 4149490 64 17605005878161720265 5104073 3 18056480548262919920 5758199 1 14333407843949642780 58902169 19 14346084161031071683 59682541 35 18272366494895861088 6081469 158 17095239228617852517 6126387 218 18341615898325684817 6698420 124 17551237263982812169 67123 10 18334576858642949324 9663363 56 18410289221290198901 9953998 17 16056876949465098103 9962374 69 18272080660685568061 > 617.98 34.75 2.82 0.94 4.77 1.14 -0.1 -18.71 -7.66 0.77 0.3 -0.94 -0.25 1.71 > 1315.631 > 350.3 > 2 5 10 $$$$