60421690 -OEChem-03282409463D 52 54 0 1 0 0 0 0 0999 V2000 2.5773 -0.3700 1.5731 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -0.1986 2.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.7207 2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 4.1628 -0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7381 -1.5464 0.3028 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7445 1.9171 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -0.2458 1.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.1096 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.6143 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -1.7519 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 1.4441 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 2.6253 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 1.9567 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -2.9885 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.8955 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -2.8050 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 3.4723 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 3.1381 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1509 2.0994 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 2.9738 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 1.5564 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -1.0924 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -3.0020 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 0.0839 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -2.1458 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 -0.8400 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -2.1889 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -1.5664 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -2.5675 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -0.8351 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 -1.4618 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 0.7893 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 1.7124 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -3.7769 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -3.1748 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -3.0821 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -0.0844 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -3.4775 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 4.3948 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 1.5754 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 3.1605 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 3.7960 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 2.1018 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 1.7464 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 0.9591 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -0.4282 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -3.8247 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -2.2994 -2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -0.5346 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 -2.9440 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -1.8088 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -3.6131 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 24 1 0 0 0 0 7 28 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 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 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 23 2 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 60421690 > 1.2 > 1 49 20 27 43 99 25 30 48 105 15 116 102 126 41 62 115 104 89 13 21 28 113 91 74 125 64 78 58 120 117 103 76 112 44 77 80 90 110 17 40 92 123 94 109 52 29 42 114 66 3 46 119 81 16 111 95 7 98 101 79 75 53 61 84 106 2 122 38 12 88 65 67 45 10 93 47 34 96 22 72 86 36 55 37 11 51 108 124 100 5 24 39 82 121 19 71 59 9 6 31 26 63 56 54 14 8 118 87 50 73 69 4 60 68 97 33 23 85 35 32 107 83 18 70 57 > 42 1 1.45 10 0.2 11 -0.15 12 0.09 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.65 20 0.54 21 0.14 22 -0.15 23 -0.15 24 0.17 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.65 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.15 6 -0.73 7 -0.62 8 -0.01 9 0.36 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 10 15 16 22 23 25 rings 6 7 24 26 27 28 29 rings 6 8 11 12 13 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0399F63A00000001 > 71.6928 > 40.617 > 10616163 171 18264210373671148985 11513181 2 18130231557094669759 12422481 6 18200009829975211210 12553582 1 18190743033737777337 12633257 1 18261388910790635033 13140716 1 18341621386618727221 13402501 40 18124881153388580287 13642711 20 17323484443022166821 14117953 113 18413100659284112303 14955137 171 18412819210251694472 17093844 170 18124027927865087913 20764821 26 18338245881758239565 21033648 29 17845917555387929402 21860390 5 18189336934095078938 23559900 14 18410291376757392885 35225 105 17463101592941174455 42626532 9 18188509998620982490 4280585 95 18262798437579410562 469060 322 17841118329246097375 57091435 65 18338526364069945340 6287921 2 17702690829095811551 6438718 38 17268355337320281236 > 568.1 7.97 5.01 1.85 4.53 2.64 -0.23 -2.57 -2.08 -1.28 1.77 -0.54 -1 0.97 > 1195.901 > 318.9 > 2 5 10 $$$$