58663990 -OEChem-04262415293D 48 48 0 0 0 0 0 0 0999 V2000 3.2428 3.2145 0.7499 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 1.0164 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 1.2713 -0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.5556 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -0.6350 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 -1.4368 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 -1.3706 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -0.2277 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 -0.5338 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 -2.7524 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 -1.6659 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9221 -1.5919 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 0.5776 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 1.0327 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 0.2027 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -0.4867 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 1.8784 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.9859 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 0.2965 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 1.7802 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -0.6535 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -2.3459 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9296 -1.3972 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 -0.2790 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -1.7703 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3367 -2.2551 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -0.2470 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 -0.2611 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 -2.7971 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -2.6778 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 -3.6945 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 -1.8509 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2886 -0.7416 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -2.4887 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9907 -1.9684 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8203 -2.4515 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8652 -1.0905 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 0.2993 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 1.3629 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9183 1.0210 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 0.1725 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -1.0542 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 1.3789 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 2.8650 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 2.0428 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 1.5551 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 0.3230 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.3639 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 M END > 58663990 > 1.2 > 2 22 78 26 12 51 34 79 49 19 25 37 28 50 43 58 42 46 47 70 53 40 83 20 7 66 69 61 41 15 55 67 82 62 68 24 23 59 16 64 57 39 17 11 73 31 48 1 6 36 21 74 86 29 9 8 75 10 81 54 77 84 18 63 71 80 45 14 44 4 32 65 38 30 3 5 76 27 60 35 33 52 85 13 72 56 > 19 1 -0.38 14 -0.14 15 -0.15 16 -0.15 17 0.44 18 -0.15 19 -0.15 2 -0.73 20 0.5 3 -0.73 41 0.15 42 0.15 43 0.37 46 0.15 47 0.15 48 0.37 7 0.14 8 0.3 9 -0.14 > 9 > 6 1 1 acceptor 1 2 donor 1 3 donor 3 4 10 11 hydrophobe 3 5 12 13 hydrophobe 6 9 14 15 16 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 037F243600000002 > 35.5431 > 30.487 > 10670039 82 15141233291620073886 10730089 47 18408882962692207479 12107183 9 18128268796127795265 12596602 18 12751237000022829183 12616971 3 17917986200676909549 12954195 1 18188203188090679981 13073987 5 18272655696909497753 13533116 47 18271527597224843624 13544592 145 18187083983578369897 13955234 65 18198619024664607192 14178342 30 17272868519425740472 14251752 14 18040993986872598357 14573314 32 18334857251541291141 14910302 57 17968088754968333711 14931854 50 17895204238588863810 15183329 4 18410858729294710229 15475509 8 17386006148742508389 17857418 61 18341896281304386315 19784866 240 18342462521176324133 1979834 28 17060345097776985030 20567600 234 10807931570494910235 20645477 70 18272656778634471308 20832881 197 18411420605290160057 21033650 10 16660639605482532365 21279426 13 18334285453928963709 21315764 119 17095242484456770311 21344244 78 17275101730515591472 21641784 216 14779813954668482215 21781051 124 16008754628014975513 22849339 104 15936985144599206619 23559900 14 17748831847065240796 23569943 247 18187642445719028259 23622692 118 18342463604099329256 3004659 81 18260548918229854902 3014965 18 18411132554902856007 3421961 26 18413386562198356176 3472631 163 12180139682640742642 34797466 226 16950566648640305197 397830 11 10807650143126791805 4072396 5 16271939228992852997 4098825 35 18040153998438487972 465052 167 18272939344432453719 5104073 3 17988931076163268945 559249 180 18271810064940093721 59682541 35 18201709670968028370 59682541 52 18187072954313779087 6438161 24 18261383447175892795 7970288 3 18270121198001064702 960060 61 18041287637881243628 > 405.48 16.55 2.83 1.21 7.92 0.88 -0.11 -12.17 1.76 -5.03 -0.79 -0.38 -0.11 0.15 > 788.588 > 247.5 > 2 5 10 $$$$