20885168 -OEChem-03292402193D 50 53 0 0 0 0 0 0 0999 V2000 3.1506 -1.9005 1.1129 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 2.6742 0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 1.6835 1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 -0.3487 -0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 1.0950 -1.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 1.3091 1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.4433 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9291 -1.6356 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2416 -1.1190 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8456 -1.9055 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -0.0548 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 1.4396 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 1.8000 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 1.5836 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 0.7671 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 0.5955 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.3628 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -0.7976 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -0.6092 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 -1.3885 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 0.0288 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -1.2861 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.0252 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 0.4519 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 -2.1647 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -0.4268 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 -1.7358 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 0.5345 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -1.0702 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -2.4303 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4883 -1.5942 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 -1.7701 2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9623 -0.3741 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8610 -1.5455 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9070 -2.9752 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.6675 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -0.3041 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 2.0186 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 1.7505 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 1.5467 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 2.8781 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 0.2296 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 2.4429 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -1.1235 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -2.4689 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 2.2186 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 1.4706 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 -3.1951 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 -0.0902 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -2.4247 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 20885168 > 0.8 > 1 92 32 120 39 54 123 13 89 15 77 61 119 91 110 101 42 103 25 122 124 143 128 114 141 17 107 59 90 3 104 34 127 37 45 135 85 60 147 129 28 82 67 111 79 149 131 53 30 62 81 152 33 84 57 41 74 115 65 51 16 20 24 118 58 130 78 26 99 125 73 68 10 69 72 133 49 52 121 140 116 148 18 102 43 21 76 88 80 40 95 46 94 139 132 12 19 96 22 98 150 2 83 97 100 4 47 146 23 8 134 137 36 50 11 105 64 93 14 35 126 136 106 6 87 86 27 44 138 31 70 112 108 71 7 142 117 144 63 145 113 56 109 9 48 151 75 66 38 55 29 5 > 33 1 -0.2 11 0.27 13 0.3 14 0.54 15 0.09 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 42 0.37 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.27 8 0.27 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 20 rings 6 21 22 24 25 26 27 rings 7 1 6 16 18 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013EAEB000000001 > 80.1299 > 45.686 > 10076449 9 18412272735275433286 10591671 39 17894916221642933004 11475781 23 9655580716490902347 12730499 353 18413102854007287706 12778500 126 13614527329189165702 13533116 47 17346874564237894168 13673619 4 18408603673954168325 13782708 43 18337105657676749522 15142383 8 12175621768050586402 15183329 4 16558743507733878781 15301273 46 18272369763893493877 15352257 5 18343303673690043183 15510800 12 17895764019278245627 18335252 98 18409731772620152070 18608769 82 18408601491751806354 20105231 36 18202007620258170750 20511986 3 11891341966825935888 21150785 3 16515408477607432079 21196832 93 17386299791261582155 21315763 191 15769763667740862708 21344244 181 18202008716071183454 21774942 28 10665489826237428719 21781051 124 18261111859847043346 22033318 11 16629985290456802291 22149856 69 18411427202555268105 2303208 19 18412258424354881741 23081809 10 15792006732257917973 23424782 7 18335142002918464142 249057 25 15357964621715383692 2747138 104 18335423499897629665 3009799 131 8214147356634745359 3633792 109 11891321041829217637 397638 26 12247682660787051663 404807 78 17749683977156906554 4073 2 18114738232043251841 4093350 32 16415481580095134780 437795 51 18413388748099157662 484989 97 18337675205233018690 4938544 92 18270967826734540817 5104073 3 18265883688560727457 53794403 172 18115310115529227700 5381727 24 17676486147692183842 54076057 127 17703506696946141104 58083652 198 17275090731183727233 59755656 215 18334577940532012266 9862886 166 17023188249620909683 999808 66 18413393129424670791 > 532.82 22.03 2.37 1.57 24.31 0.15 -0.02 -10.85 1.37 0.84 0.05 -0.43 0.14 2.99 > 1134.453 > 295.9 > 2 5 10 $$$$