44202588 -OEChem-04262405153D 81 84 0 1 0 0 0 0 0999 V2000 -0.1206 3.4860 1.3426 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9772 -1.1744 0.2424 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 -3.3330 0.2471 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4287 -2.2048 2.0769 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 -0.0539 -0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.3760 -1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 -0.4920 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 4.4438 0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.7237 2.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 3.0422 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -3.3187 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6442 -0.0271 0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 1.9045 1.2266 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5929 -1.7413 -0.7639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -1.4551 -0.5783 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 1.2155 1.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4416 0.5603 0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8100 0.1968 1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 1.5780 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 0.9025 -0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2894 1.8613 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -1.0928 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -1.4060 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -1.9479 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0885 0.1721 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6181 1.6008 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 0.7599 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -2.2440 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -3.3329 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 3.3507 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 -3.6245 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -4.1674 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 3.6519 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 2.9460 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -2.2816 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 3.5483 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 2.8425 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 3.1434 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -1.6329 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 -0.6999 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -2.7413 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 3.3653 -3.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3465 -0.8753 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 -2.9167 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 -1.9838 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 -2.1722 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 2.0060 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 -0.2008 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 0.5340 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -0.7578 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 1.2063 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 2.4703 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 1.6642 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 1.1665 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 2.7671 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1845 2.1776 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 -0.5619 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 0.8975 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 0.9321 -2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 2.4009 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 2.0565 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.0568 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.0988 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9618 0.4693 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -3.7723 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -4.3188 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 -5.2443 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -0.7885 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 -0.9198 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 3.9624 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 2.7027 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 3.7954 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 2.5262 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.6287 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 0.1555 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -3.5065 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 3.2306 -3.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 2.6799 -3.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4883 4.4148 -3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0674 -0.1389 -0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -3.7831 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 13 1 0 0 0 0 1 30 1 0 0 0 0 2 46 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 69 1 0 0 0 0 10 38 1 0 0 0 0 10 42 1 0 0 0 0 11 35 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 35 1 0 0 0 0 14 68 1 0 0 0 0 15 35 1 0 0 0 0 15 39 1 0 0 0 0 15 74 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 31 2 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 33 70 1 0 0 0 0 34 37 2 0 0 0 0 34 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 44 2 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 43 45 2 0 0 0 0 43 80 1 0 0 0 0 44 45 1 0 0 0 0 44 81 1 0 0 0 0 45 46 1 0 0 0 0 M END > 44202588 > 1.2 > 2 59 121 95 55 109 106 120 23 98 62 28 43 116 97 87 110 103 6 38 94 100 50 104 88 31 48 34 21 119 36 32 83 63 93 22 74 58 81 53 86 90 79 72 4 17 11 71 27 18 10 85 102 75 96 67 73 45 57 123 54 82 92 33 39 51 56 99 52 89 80 47 77 35 15 26 111 3 76 42 13 24 61 108 64 30 78 5 115 66 101 91 124 40 14 9 107 65 69 112 37 41 19 1 113 8 20 12 49 46 60 84 105 29 118 68 16 25 70 44 114 7 117 122 > 57 1 1.45 10 -0.36 11 -0.57 12 -0.66 13 -0.85 14 -0.55 15 -0.55 17 0.28 18 0.3 19 0.36 2 -0.34 20 0.3 22 0.54 23 0.08 24 0.09 25 0.28 27 0.36 28 0.12 29 -0.15 3 -0.34 30 -0.01 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.69 36 -0.15 37 -0.15 38 0.08 39 0.12 4 -0.34 40 -0.15 41 -0.15 42 0.28 43 -0.15 44 -0.15 45 -0.14 46 1.16 5 -0.36 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.68 70 0.15 71 0.15 72 0.15 73 0.15 74 0.37 75 0.15 76 0.15 8 -0.65 80 0.15 81 0.15 9 -0.65 > 13 > 13 1 10 acceptor 1 11 acceptor 1 14 donor 1 15 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 23 24 28 29 31 32 rings 6 30 33 34 36 37 38 rings 6 39 40 41 43 44 45 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A27A5C00000002 > 146.6746 > 66.045 > 10190108 129 18271812354163028210 10462674 296 17911785088056382871 13111901 137 18411689985248529581 13560911 43 18333732450402050618 13811026 1 18341047433191266982 14017581 57 17203035400377124505 14394314 77 18271821068615132529 14415360 78 17762336917258616753 15001296 14 18192149287545000666 150020 26 17762063538204510619 15276724 80 18341056212088816599 15347590 135 18333452049347200898 15351339 4 18335975372808920859 15419008 47 18411420643844489297 15448158 6 18201718518004792447 15781502 461 18412542106992476943 15968369 153 17845069810785141400 16067689 391 17271732668116844374 16090146 7 15791453720710588272 18608769 82 18410293635667662447 21049683 271 18339088210733846359 21360443 126 18261667061341755221 23516275 137 16915379893119230133 23576562 1 18263101946519013812 25223398 141 18409160035448856556 469060 322 18261969483037387721 484989 97 18271531893226055902 50150288 127 16484728637265118641 57828716 16 17967801727252978904 > 867.68 19.44 6.43 1.95 2.33 1.64 -0.31 -10.17 -0.71 -6.91 -0.48 -1.27 2.25 5 > 1838.352 > 489.3 > 2 5 10 $$$$