1314910 -OEChem-04262408583D 59 63 0 0 0 0 0 0 0999 V2000 -0.4875 4.5959 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 -0.7578 2.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 -3.2272 1.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 0.1561 1.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 0.7697 0.8221 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -1.1448 1.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 2.3165 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -0.0542 1.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 1.1672 -0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 0.0191 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -1.0186 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 1.2166 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -2.1404 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.3402 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 -0.8144 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -1.2202 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 1.6642 1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 1.2083 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 0.4419 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.3910 1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 2.3562 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 -2.2268 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 3.4795 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -0.9092 -2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 1.2651 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 3.4877 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -3.1692 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 -1.5887 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -2.4043 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -1.9350 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -3.0647 -2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 0.9283 -2.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 -2.7696 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -3.1770 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7195 -1.1121 2.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 5.7129 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 1.5903 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 2.6958 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 0.2927 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4157 2.3722 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -0.0435 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 3.1807 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 4.3344 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -4.0545 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 -1.2994 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -2.7408 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -1.8518 -3.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -3.8610 -3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 1.8684 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.1897 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2345 1.1060 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -3.3727 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 -4.0964 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 -1.9969 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -0.2180 3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 -1.0719 3.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 6.5089 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 6.1033 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 5.4829 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 35 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 10 2 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 2 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 27 2 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 28 2 0 0 0 0 16 20 1 0 0 0 0 16 29 2 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 32 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 24 41 1 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 27 44 1 0 0 0 0 28 33 1 0 0 0 0 28 45 1 0 0 0 0 29 34 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 34 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > 1314910 > 1 > 38 31 111 24 25 9 82 72 108 89 106 27 44 49 60 68 107 53 67 104 90 105 40 112 97 85 73 102 54 11 58 18 93 81 32 19 103 70 87 26 52 50 101 42 55 98 78 28 66 95 48 20 80 64 94 88 56 59 74 84 16 86 75 1 57 110 6 61 65 69 109 21 41 3 92 15 47 45 62 63 91 99 46 30 96 22 2 34 35 83 43 51 36 23 4 17 5 76 39 79 29 100 33 71 14 77 12 37 13 8 10 7 > 48 1 -0.36 10 0.28 11 0.09 12 0.09 13 0.09 14 0.12 15 0.09 16 0.09 17 0.36 18 -0.15 19 0.3 2 -0.57 20 0.54 21 -0.15 22 0.54 23 0.08 24 -0.15 25 0.57 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.06 33 -0.15 34 -0.15 35 0.3 36 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.3 52 0.15 53 0.15 6 -0.3 7 -0.55 8 -0.51 9 -0.51 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 11 13 24 27 30 31 rings 6 12 14 18 21 23 26 rings 6 15 16 28 29 33 34 rings 6 5 9 15 16 19 20 rings 6 6 8 10 11 13 22 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0014105E00000026 > 136.2027 > 60.95 > 10319926 262 16056334924265418283 10462674 125 15547074239539798486 10556698 54 14491292289213189231 10622 236 18260266309603214100 10928967 22 18342730840805961258 11227688 84 18261107496017826443 117089 54 18336838575188715395 11763715 3 18189075169141047788 11991303 11 17970334924660922717 12422481 6 17560807657908054111 13690498 29 18337393742940353676 13782708 43 18201717349372592530 14114206 34 17749655321440854233 14347329 18 11746940854793295390 14347332 77 18335424530510270000 14950920 106 16702299087435581683 15119646 57 13985217718933647663 15320294 125 17775022188860269459 15684393 108 18041010543903491942 16096371 109 10374781180756631325 16991981 162 15648152111547542581 1768 210 8070032160037942515 1813 80 18268144439044240821 19246450 95 10950114809572368124 19303781 99 18261667074754502266 20691028 202 7925366185177031103 208703 8 18334579057450115678 21599406 157 16950280693955396826 25223398 141 18270396067438568260 2748736 6 8502378801959572290 439807 62 18408611335653480978 44062 13 18269548356410282604 44880168 125 18059856138685370495 484985 159 17988646225400168857 497634 4 16877949313110825313 508706 21 18129086836851742620 513202 73 18411419501494023223 613672 6 18118939603026757561 6201320 221 16977559844246250231 6700243 42 17911834334589067292 7970288 3 18264489662351334987 > 692.48 17.87 5.64 2.54 18.92 5.88 -0.23 -20.58 0.61 -4.66 -2.54 -1.56 -1.51 -0.5 > 1533.484 > 369.2 > 2 5 10 $$$$