56338934 -OEChem-05102407463D 52 54 0 0 0 0 0 0 0999 V2000 -1.0376 0.1213 0.1425 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 0.8524 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 3.5540 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -0.9386 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -1.0486 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 1.3338 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4451 -1.7375 -1.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 -1.2682 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 -2.3764 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -0.5658 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 -0.3629 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7671 -2.5796 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5721 -1.6743 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -3.3617 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 0.1525 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 2.1552 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 1.8334 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8601 0.4015 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 2.6121 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 1.2819 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 1.9708 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 1.9028 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.3608 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 1.5342 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 1.4662 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 0.0236 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 -0.9217 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4711 -2.7296 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 -3.9917 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 0.4829 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 -3.4379 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -1.8728 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6446 -1.8442 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 -4.1113 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -2.8589 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -3.8962 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9832 1.3188 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4141 0.6536 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8540 -0.0127 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 3.6933 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 2.1639 2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 2.0481 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 1.3923 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 1.3064 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 0.6440 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -0.6095 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 -2.9497 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2354 -2.3053 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0688 -1.6475 -2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4437 -3.7915 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 -4.4229 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 -4.7394 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 23 2 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 15 2 0 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 56338934 > 1 > 1 61 103 100 58 23 53 57 20 71 77 11 67 90 98 49 10 105 87 60 70 102 96 85 89 72 36 39 79 12 101 75 38 84 34 37 26 65 27 51 45 86 68 108 56 88 2 33 62 50 99 44 29 24 64 43 9 82 52 91 31 80 4 55 63 95 32 6 81 7 104 19 42 92 22 93 76 17 35 8 18 14 94 16 47 66 78 5 69 54 106 40 74 46 15 25 28 21 83 41 30 48 13 3 59 107 73 97 > 38 1 -0.24 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.64 16 0.03 17 0.12 18 0.14 19 -0.18 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.77 24 -0.15 25 -0.15 26 0.34 27 0.57 28 0.3 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 49 0.37 5 -0.55 6 -0.66 7 -0.73 8 0.1 9 -0.14 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 5 1 6 15 17 23 rings 6 16 20 21 22 24 25 rings 6 8 9 10 11 12 13 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 035BA9F600000001 > 80.9724 > 45.713 > 10 15 10735881681364677925 10209105 3 18410011027484288859 10864689 126 18407757045336892859 11273773 46 18408040706652027319 11393246 34 18411986832155707560 117089 54 18341059510782105030 12013929 112 17531234029843196783 12120059 9 18127951191970267615 12342043 65 18272082803948836024 12760667 363 18341330076472870185 1361 4 18337396041116946738 13668630 136 18114459050098905909 13782708 43 18272369789204543576 14216079 64 18342175583090961774 14565420 104 11527956642864648380 14931854 50 17894348856827472746 15183329 4 17386273398956280717 15510800 12 18272658922202824174 15684393 108 18335145310934780998 16126227 98 8934998179063098109 2026 5 18341330098096075631 21130935 74 18055073422677679235 21304304 249 18413390947254328006 21585481 104 15864623965050826998 21585483 132 17896875453672373634 23559900 14 18191862543192531201 23569943 247 18272932739485603511 24771293 8 9439400224826582235 25025965 108 17845918664106878503 25269216 80 13840556219892375755 255183 451 18334859446227894820 3004659 81 17822565131358250193 32027 91 18199184164913581953 3472631 163 9079122158863480800 406291 66 18412262818460197646 4107672 100 17530954779685944981 439807 62 18411141320825735526 44880168 125 18271799185725103903 474113 269 18131062719281361631 5470011 282 18041002877745155812 5718773 13 18412826876472353126 57303763 176 18130788894913418729 59682541 35 10519705631540391973 59755656 215 18334851740892235963 6138700 20 18408602591616810115 636775 8 18058460816661653478 > 568.1 26.93 4.28 1.16 19.07 2.06 -0.11 30.67 6 3.07 -0.48 0.14 0.05 3.04 > 1198.37 > 319.8 > 2 5 10 $$$$