55834397 -OEChem-04262408173D 59 61 0 0 0 0 0 0 0999 V2000 4.9114 -0.8102 1.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 3.3821 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 -1.0113 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 -0.2466 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 -2.7910 0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4689 0.5648 -1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3286 -1.9400 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 0.8279 0.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 1.7986 0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4088 -0.3226 -0.6099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 0.3289 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 2.0142 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 0.4427 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 2.7203 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.1814 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 0.7689 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 2.2476 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2018 -2.1600 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 -1.9138 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 -1.1160 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5619 -0.7342 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 1.2816 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 1.4040 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9886 0.5278 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 0.9598 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -0.7330 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -1.5619 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 0.1309 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -1.1298 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -3.1552 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4599 1.8661 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1998 -1.8221 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -0.7102 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.9300 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 2.7102 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.6740 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -0.2294 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 0.1434 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 3.1210 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 3.5661 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 1.5257 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 1.1944 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -3.1570 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -2.0418 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1520 -1.6774 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 -2.7777 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 0.5347 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 2.1886 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 1.9497 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -1.0548 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -4.1581 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -2.4942 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -3.2259 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4638 2.0462 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7676 1.9244 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2726 2.6436 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0231 -2.5298 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6145 -0.8110 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6706 -2.0676 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 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 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 55834397 > 1.2 > 10 98 49 95 96 75 25 73 31 71 58 72 8 99 51 82 5 100 94 32 21 41 106 93 85 68 110 38 19 60 59 43 101 35 50 104 53 45 47 81 54 109 12 48 16 18 17 70 107 56 87 3 39 28 52 57 66 44 108 23 69 91 88 61 77 83 24 29 89 63 55 86 13 14 76 2 20 90 42 80 78 36 67 103 84 7 34 40 37 46 102 4 74 79 1 11 62 6 33 27 65 26 15 92 30 22 9 64 97 105 > 36 1 -0.57 10 -0.42 11 0.3 12 0.3 13 0.3 14 0.3 15 0.57 16 0.36 17 0.62 18 0.06 19 0.06 2 -0.57 20 0.57 21 0.57 22 -0.14 23 -0.18 24 0.03 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.57 30 0.28 31 0.28 32 0.28 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.36 7 -0.36 8 -0.66 9 -0.66 > 10.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 18 19 20 21 rings 6 24 25 26 27 28 29 rings 6 8 9 11 12 13 14 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0353F71D0000000A > 107.0262 > 50.762 > 10391435 84 18341040909067028776 10669705 162 18131072593807041253 10864689 126 18408315579862960771 11273773 46 18411138031097064407 11408170 108 17275102813258481935 117089 54 18129958767211802718 11828532 37 18337399347788421910 12643181 29 18408036316852260707 13560911 23 13470397907797256463 13668630 136 18411134740382157824 13673619 4 17775283850852345032 13690498 29 17967524688845908117 13782708 43 17989490689153577080 13811026 1 18343298171731006444 13911987 19 13551183399456791937 14068700 675 17966968318487583340 14251764 18 13973678451537008368 14444916 359 18261683636296037203 14556957 393 16588314830335066940 14904525 67 12685633500859697135 14931854 50 18040994025026319755 15183329 4 18259982660819313160 15230672 131 18114170926871712523 15352257 5 17846779611506697910 15419008 145 12247688145349739826 15419008 91 18266435720497097120 15510800 12 18272657839522931486 15530120 55 16807878673781312534 18335252 98 18130787868051666656 20105231 36 17894916278601582891 2026 5 18272090474206655694 21057603 40 17632297856628284502 21130935 74 17985547999723609971 21267235 1 18409448111642484953 21307412 95 18410006650869851253 21585482 310 18271814531168070383 23559900 14 18264474261168583697 2838139 119 14201114609406703838 3004659 81 18113609110325621977 3383291 50 18343864441926964115 4107672 100 17676760990833461341 437795 150 17967543393064895195 437815 12 18272931635261770729 439807 62 18342741763492844614 44880168 125 18059569235144395567 504579 68 17748829583702099164 5104073 3 11023567821178777197 5470011 282 18261115179977647284 58083652 198 14764048044072832784 58902169 19 16660365883491204030 6126387 218 16702302305036277873 9962374 69 17560221635364113612 999808 66 18131072627549451302 > 602.52 28.35 3.13 1.67 8.35 0.04 0.55 17.75 10 -2.47 -0.39 1.07 0.46 4.66 > 1270.48 > 338.2 > 2 5 10 $$$$