10019984 -OEChem-03292401233D 52 55 0 1 0 0 0 0 0999 V2000 -2.2679 1.2966 -0.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -2.3164 -0.0298 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6593 -0.0869 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 0.1430 0.4543 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.4592 -0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0684 0.0297 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.1024 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -0.3746 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1679 -1.6446 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 -1.1580 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 0.9142 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 0.2282 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.4918 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 0.8899 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -3.6204 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 0.4470 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -1.3329 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 2.3103 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 0.8099 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 2.2808 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 2.9755 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 0.8771 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 0.0969 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3012 -0.4991 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 0.8037 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.4374 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -3.0197 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 -2.3671 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -0.6370 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -2.3074 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -1.4208 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 1.5131 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -4.2138 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -4.2143 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -3.5225 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -2.2202 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 2.9014 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 0.0846 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.8350 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -0.6343 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 2.8042 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 4.0608 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 1.3876 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7531 1.4831 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8103 -0.9547 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 0.0766 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9120 -1.0277 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -1.1360 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 -0.3819 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6784 0.7017 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 1.8683 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2116 0.3616 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 29 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 17 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 10019984 > 0.8 > 7 18 25 12 15 9 22 17 8 19 21 14 31 4 30 20 27 3 24 6 10 11 26 5 29 16 13 2 23 28 1 > 27 1 -0.57 10 -0.18 11 0.03 13 -0.29 14 -0.15 15 0.27 16 0.57 17 -0.3 18 -0.15 19 0.3 2 -0.81 20 -0.15 21 -0.15 3 0.03 32 0.15 36 0.15 37 0.15 38 0.27 4 -0.73 40 0.37 41 0.15 42 0.15 5 0.41 6 -0.17 7 0.18 8 0.2 9 0.27 > 5.8 > 11 1 1 acceptor 1 2 cation 1 24 hydrophobe 1 25 hydrophobe 1 3 cation 1 3 donor 1 4 donor 5 3 10 12 14 17 rings 6 11 12 14 18 20 21 rings 6 2 5 6 8 9 13 rings 6 5 6 7 10 11 12 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0098E49000000007 > 53.1471 > 56.065 > 10 15 17967811695550799912 10090160 65 18341611486740176371 10411042 1 17834394519543587870 10693767 8 17915744180879141982 10763959 59 17967809448977183277 1100329 8 18411979183241290906 11045977 3 17967819349034497163 11421498 54 17488751069098215099 11578080 2 17415829448147037352 11796584 16 13039184792948431797 12236239 1 17561081384668615377 12403259 415 18113615672977446117 12730499 353 18334019397283147266 12788726 201 17489042503803827144 12838862 33 18339345441010710704 13140716 1 18338229492505747626 13533116 47 17775006752657895842 13583140 156 17241307127806686490 13785724 45 17764596421515513970 13836976 161 18413107256000437886 14341114 176 18333737913642850153 14464042 87 17846787277733463600 14790565 3 18341896324565315111 15183329 4 18343581841394008845 15196674 1 18339360872268828018 15475509 35 16660634125741774248 17844677 252 18408890603423391145 20028762 73 18130782326636981262 20157964 124 18410289207724717685 20612939 158 18412259532556612333 21033648 144 18334568088045385837 21033648 29 17385711500710769101 21033650 10 16414104956803258464 21054139 6 18131056157025488223 21197605 99 18265345073945246227 21236236 1 18341049739705028783 21267235 1 18338524037031178850 21623969 137 18409741655535293723 21792961 116 18042125367685614494 221357 26 18335977584690730124 23081809 10 17703791423055072953 23558518 356 17828762086593379082 23559900 14 18409727395874605712 255183 451 17770504127677729990 3178227 256 18336273366329760218 335352 9 18411699886081777966 350125 39 18410015424908190704 397830 11 17677063467936271441 4340502 62 18341620321118567619 465052 167 18186805742765060194 474 4 18413389825903820835 5104073 3 18336824311891742074 59755656 215 18188206507371957559 8272917 22 18343026553714913094 9999458 23 18259423027176729982 > 493.68 15.32 2.89 1.05 20 1.02 0.08 -5.7 0.75 -3.45 -0.48 2.3 -0.04 0.17 > 1067.586 > 271.6 > 2 5 10 $$$$