5284643 -OEChem-04192410433D 58 60 0 0 0 0 0 0 0999 V2000 3.5931 0.4977 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 -5.6233 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 0.6473 -0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -0.6050 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 0.5650 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 0.5475 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -0.6855 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -1.9341 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 1.8631 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 0.6314 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 0.4474 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -0.8580 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.5152 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -2.4376 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -2.6255 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 0.6151 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 0.4311 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 2.5194 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 2.3330 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 0.5745 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 0.5870 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -3.6862 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -3.8740 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 3.7250 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9168 3.5386 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -4.4044 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 4.2347 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 1.8679 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 0.5927 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 -1.5187 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 0.2044 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 0.7086 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 0.3805 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 -0.0791 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9529 -0.8158 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6973 -1.8283 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.8870 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -2.2210 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 0.6803 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 0.3523 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 2.1290 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 1.8016 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -0.3516 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0517 1.3960 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.5326 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -0.2679 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -4.0941 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 -4.4229 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 4.2667 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 3.9360 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 5.1735 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 1.8126 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6242 2.7658 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 2.0043 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9604 0.5892 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 1.4398 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4074 -0.3337 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -5.9768 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 58 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 23 2 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 5284643 > 1 > 4 2 9 5 6 3 1 8 7 > 42 1 -0.36 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.27 29 0.27 3 -0.81 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 58 0.45 6 0.03 7 0.14 8 0.03 9 0.03 > 8 > 7 1 1 acceptor 1 12 hydrophobe 1 2 donor 1 3 cation 6 6 10 11 13 16 17 rings 6 8 14 15 22 23 26 rings 6 9 18 19 24 25 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0050A32300000004 > 104.9908 > 35.52 > 10165383 225 18202007586710750649 10369192 42 18337398115201860341 105312 117 18341051822389491452 10675989 125 17837779924350464096 107951 10 18343584005983556390 11049842 53 18122324801928983170 11578080 2 18054520110662674609 12788726 201 18264752411196587259 13140716 1 18050285070506966891 133893 2 17622726415029831313 13690498 29 18198060485795046646 13911987 19 18265319617595292861 14114206 34 18048576399346875470 14251757 5 18337668745147985786 15042514 8 18194682802975235099 15230672 131 18337674093395690886 15361156 5 17986108733030872836 15439362 3 17760927342539080493 15463212 79 18334847312454003928 15927050 60 18199185097053860759 167882 2 17907572528523944725 19958102 18 18411981360625978542 20642791 178 18122610661556028682 21120745 212 18048044256829572692 21756936 100 17676211247461577880 21796203 349 17394485775568464067 23419403 2 17327782438179945817 23559900 14 18127122207516221480 24771750 20 18124876755157862463 283562 15 18412538813337557239 4015057 19 16343406402245138480 4058900 60 18126294030220562200 5265222 85 18413389860811958018 57527295 17 17059765599288217293 6669772 16 18196657293608298606 6700243 42 17765758893521693420 6898599 12 18335703884021621740 70251023 43 16824744276034608787 9896288 288 18335708230253575787 > 580.09 13.11 6.12 1.43 38.31 6.1 -0.08 -12.12 1.61 -8.37 1.19 -0.11 -0.19 -0.17 > 1241.317 > 323.7 > 2 5 10 $$$$