1458306 -OEChem-04182400373D 53 56 0 0 0 0 0 0 0999 V2000 1.7469 3.3737 0.2304 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 -2.2093 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -1.0951 0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6932 -2.6567 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4794 -0.1164 -0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.9355 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 1.2485 0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0489 2.0612 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1233 1.0038 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 1.4416 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 0.1938 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 1.9778 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1116 -1.2751 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -0.5463 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.2401 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5865 -1.3478 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.0129 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1733 -2.6506 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 1.7659 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6467 -2.8134 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 3.1183 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.6741 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -0.0814 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 -0.2539 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -1.3869 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 0.7254 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1343 -1.5481 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3740 0.5640 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9468 -0.5727 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1160 -2.7573 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 2.2202 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2962 3.0106 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5621 0.6286 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9314 1.4086 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 2.9437 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 -1.5165 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -1.2847 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0996 -0.5015 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 -0.5937 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 -3.5036 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0605 -2.7100 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0264 -3.7628 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2416 -2.0037 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7961 -2.8064 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 3.9597 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 2.0093 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1268 -2.1503 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 1.6045 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 1.3194 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0288 -0.6352 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3876 -3.6990 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5930 -1.9527 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4858 -2.8125 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 42 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 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 1458306 > 1 > 1 40 92 89 76 45 37 3 80 75 69 4 52 47 71 42 60 67 44 39 12 59 17 84 58 74 93 77 33 96 50 21 9 28 82 54 91 73 61 27 78 66 11 55 68 43 31 63 53 2 57 62 70 16 90 83 79 36 94 85 35 6 30 13 64 41 86 18 65 81 56 5 7 72 15 88 49 34 26 22 46 48 14 51 87 20 19 38 8 32 95 23 29 10 25 24 > 37 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 0.57 14 -0.15 15 0.05 16 0.06 17 -0.15 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 35 0.15 36 0.15 39 0.15 4 -0.36 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 6 -0.57 7 -0.49 8 0.14 9 0.3 > 8.6 > 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 19 21 22 rings 5 5 8 9 10 11 rings 6 10 11 12 14 15 17 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0016408200000001 > 89.7479 > 45.758 > 10 15 12103575199499506655 10411042 1 18411702088393217968 10740516 88 18271257036251207806 11408170 108 18270680987401783887 11409948 8 18270108146027501712 11411753 3 18337934767192139853 11607047 74 18191590968215970412 11963148 33 18337102372607698822 12516196 113 18342171155502432272 13248334 5 18051131689913420304 13668630 136 18409446973191074180 13673619 4 18187363255416731965 13685833 64 18412825793850814568 14178184 131 18131064995804874719 14931854 50 17822006480429462386 15183329 4 16008750191271553020 15351339 4 17822282453474206275 15419008 91 18263902428806374484 15510794 2 18413666898575755542 15510800 12 18411426110984838471 15773216 30 18192719066856034988 16067689 302 18340487867651209772 16067689 68 18201453480416582947 18335252 98 18342455955331962496 18603816 31 17560514136492830847 18643901 69 18113054944402630047 2026 5 18412544297478999367 20721686 124 12035715510724144752 20982279 24 17822867506574524947 21130935 74 18271526395324707450 21267235 1 18408322216056905185 21682296 61 18409732898323628833 22149856 69 18130514046348267744 23523787 8 15574719110178733728 23559900 14 18410283744237121857 23569943 247 17832989348320909290 255183 451 18260830444483066101 2851757 41 18337116752231994075 3004659 81 18040714754064514400 3383291 50 18335700576517047907 3627633 1 18339080363718983064 437815 12 18410290302630862672 439807 62 18261394494242714711 4461854 278 17846782948290787774 44880568 143 18041559148877596396 504843 32 13190642541656393400 5104073 3 11527680704095579077 54039377 194 18412266151095927935 5718773 13 18411138051806931919 57527295 17 17677043539219712809 58083652 198 16056581154308261600 5937810 71 11819259042020618447 6138700 20 18409448059728031841 636775 8 18340775845519305654 9953998 17 12247678275535557043 9962374 69 18268984470280324991 999808 66 18411138039391496063 > 588.68 30.07 3.57 0.87 5.96 0.08 -0.08 -34.1 -2.36 -1.25 -0.33 0.08 -0.01 3.43 > 1268.311 > 327.7 > 2 5 10 $$$$