57172177 -OEChem-05102408403D 53 57 0 1 0 0 0 0 0999 V2000 -0.6291 1.3956 0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 3.6515 2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 4.9059 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 2.1988 -1.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 0.7599 -1.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 0.6240 1.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.7117 1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 0.6150 -1.3333 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -0.7730 -2.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -1.8923 2.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -1.9437 -0.7503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 3.0106 1.4205 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3357 3.5200 0.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3707 1.5296 1.3624 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9073 2.6944 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2334 2.5705 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 0.2556 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.0182 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.5724 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -1.0941 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 0.4664 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -1.0266 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -1.5017 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.0495 -2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -2.2142 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -2.4467 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -1.3189 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -2.6850 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -3.1293 1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -3.3693 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -3.5869 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 3.1907 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 3.2966 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 1.1605 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 3.1015 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 3.5402 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.8493 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 3.2515 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 5.3622 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 0.1458 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 1.0485 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 0.7582 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -1.2509 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -1.5861 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 0.2850 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -0.8321 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.9062 3.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.1857 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 -2.3106 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -2.5221 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 -3.2972 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 -3.7320 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.1180 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 24 1 0 0 0 0 9 20 1 0 0 0 0 9 24 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 47 1 0 0 0 0 11 20 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 57172177 > 1.4 > 2 61 4 104 130 127 105 51 39 31 93 13 80 74 16 40 102 112 77 97 86 131 49 115 91 48 58 59 73 20 32 129 9 35 101 114 26 121 12 113 25 92 63 87 37 29 60 1 62 119 120 5 68 109 132 19 88 54 96 78 71 15 103 126 52 64 76 107 111 7 27 75 124 79 83 95 28 6 53 81 99 56 67 23 94 118 117 116 70 45 22 110 24 43 34 38 33 69 46 3 65 36 50 11 72 89 41 18 57 17 44 106 14 42 128 85 123 8 122 84 10 100 125 21 90 47 55 82 30 98 66 108 > 42 1 -0.56 10 0.03 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.28 22 0.18 23 -0.18 24 0.47 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.28 40 0.15 45 0.15 46 0.15 47 0.27 48 0.4 49 0.4 5 -0.28 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 8 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 24 cation 5 1 12 13 14 15 rings 5 10 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 24 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 036860D100000002 > 60.8326 > 86.982 > 11244481 83 18052545657407099509 12712778 12 18190719982927920458 12788726 201 18337118882492918662 13947920 24 18191049922352074518 14114207 22 14473339231462895439 14251740 79 18193003616859816382 16752209 62 18260824869493845390 20600515 1 18199205016863661848 20764821 26 18340763767121462590 20775438 99 17547830307034585887 20905425 154 18049140208383127895 22907989 373 18190767261684769446 3493558 16 17044257923823332435 35225 105 18193535801772326182 484985 159 15332410725992515454 5283178 26 18267325264268864491 6287921 2 16462520065535853946 > 578.73 6.27 5.37 2.3 0.63 3.59 -0.13 -3.59 1.61 -0.58 -0.59 -0.38 0.35 2.05 > 1270.583 > 310 > 2 5 10 $$$$