70789547 -OEChem-05032423433D 50 53 0 0 0 0 0 0 0999 V2000 6.3922 -2.0257 1.3219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 0.3931 -2.4703 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 1.1988 2.1688 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 0.6073 -3.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 0.5508 -2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 -2.2146 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -1.1410 -1.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.4499 1.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4439 -0.6117 0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 1.5027 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -1.4389 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -1.5983 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.9731 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 1.9062 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 -1.5710 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 3.2503 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -1.8900 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 2.8468 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 2.7800 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 -1.4634 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -1.8626 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -2.0221 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 4.1852 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -0.0888 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 0.0476 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8607 -0.3081 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 1.0589 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 -0.1331 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 -0.8287 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2697 -0.4789 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -1.1743 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 -0.9995 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 -1.5223 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 1.6651 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 1.5550 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -1.4675 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -2.0213 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 3.2056 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 3.0880 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 -2.2502 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 0.1030 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 5.0648 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2105 4.5395 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 3.6838 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 1.7223 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1043 0.2526 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 -0.9698 -1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2073 -0.3468 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0669 -1.5789 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2082 -1.2694 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 41 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 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 34 1 0 0 0 0 14 19 2 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 70789547 > 1 > 1 97 11 104 44 20 29 17 103 94 56 58 98 60 35 114 41 37 132 2 74 100 87 73 23 131 122 65 105 45 54 53 40 52 31 95 128 101 64 96 120 126 121 63 78 129 10 109 110 59 119 91 80 57 28 68 134 116 99 9 72 106 75 86 25 27 107 112 108 117 26 15 49 113 85 7 24 139 36 71 123 33 89 48 137 19 125 81 42 51 46 5 92 21 38 39 136 140 84 32 62 47 88 124 118 30 93 127 69 82 115 76 13 34 130 79 12 90 67 138 4 133 14 43 70 50 111 83 55 102 135 61 22 8 77 3 18 16 6 66 > 47 1 -0.18 10 -0.01 11 0.2 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 0.54 21 0.18 22 -0.15 23 0.14 24 0.44 25 0.17 26 0.05 27 -0.11 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 -0.15 32 -0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.57 7 -0.76 8 -0.49 9 -0.57 > 7 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 9 24 25 27 rings 6 10 13 14 16 18 19 rings 6 11 12 15 17 21 22 rings 6 26 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 043829AB00000001 > 76.9168 > 45.691 > 11607047 403 17847061095748225446 11720765 8 16877657946835137972 12156800 1 16011805656739256144 12166972 35 18114178597097623450 12539745 222 17609470772119210250 14068700 675 18201995508687279153 15001296 14 17987798656822689621 15183329 4 18342464725581613789 17349148 13 18342460322633454587 17980427 23 17559933572049612110 18681886 176 18272360971320512043 19026451 147 18272369784503102291 21033648 29 15068631499983465423 2132832 1 18343580725108882681 22149856 69 16199605692302884207 23419403 2 17969759948877621556 23559900 14 17458345256174300291 3004659 81 17775012318940838493 4066623 53 17604137156485719973 4149490 64 18338509872356014515 513532 50 17917435362758388372 5895379 119 17703802404742824440 6086070 43 18267031719969900098 7471813 234 18335701581501724362 > 635.56 14.65 3.53 2.58 25.71 3.7 1.59 -10.25 1.39 -4.33 -1.53 -1.87 0.31 -2.74 > 1355.443 > 354.5 > 2 5 10 $$$$