56696509 -OEChem-05052407393D 55 59 0 0 0 0 0 0 0999 V2000 -1.0380 2.4743 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 1.2228 -0.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 0.9399 -1.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 0.2937 0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 0.4197 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 1.3645 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.6871 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 1.8427 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2858 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 2.3986 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.7043 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.1504 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -0.2495 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -0.5131 -3.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 3.7915 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.4587 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 2.4027 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -1.0418 -3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -1.1750 -3.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9775 -0.5667 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 -0.2604 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 4.4900 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -1.9325 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 3.7955 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.6946 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3778 -1.3882 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 -2.1053 2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -2.7178 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -2.5163 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -4.0872 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -3.8856 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -4.6709 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 1.6202 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 2.2240 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -0.1575 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -0.6201 -3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 4.3477 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -0.1937 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -0.2851 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -0.1465 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 1.9077 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -1.5476 -3.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -1.7889 -4.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 -0.2513 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 0.2867 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 5.5746 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 4.3400 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2283 -2.2503 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7563 -1.7070 3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -2.9826 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -2.2744 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -1.9151 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 -4.6986 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -4.3402 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -5.7370 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 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 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 47 1 0 0 0 0 25 27 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 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 56696509 > 0.8 > 1 96 142 150 51 82 143 110 79 76 74 8 109 158 156 138 133 80 105 151 85 53 128 155 56 14 18 22 160 111 97 36 83 122 131 87 152 71 90 145 118 103 11 17 77 136 26 94 139 43 33 84 16 65 146 147 125 129 119 29 61 116 157 47 159 9 68 121 39 101 25 148 130 149 57 107 134 52 104 28 141 15 113 30 140 114 161 24 45 127 54 92 132 153 86 13 137 93 46 123 81 102 60 69 37 89 144 12 19 41 95 6 10 62 5 64 66 50 112 7 49 75 124 35 100 63 27 58 59 91 55 2 99 38 70 67 135 126 120 20 106 108 44 3 48 88 21 4 73 154 23 32 117 34 115 98 40 42 31 78 72 > 51 1 -0.57 10 0.09 11 0.1 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.51 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.63 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.87 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.12 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.44 7 0.36 8 0.63 9 0.18 > 6 > 9 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 10 11 15 17 22 24 rings 6 12 20 21 25 26 27 rings 6 2 3 5 7 8 9 rings 6 23 28 29 30 31 32 rings 6 5 9 13 14 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03611EBD00000001 > 111.1826 > 45.702 > 10928967 22 17983848996034066846 11445158 3 17390787035057819453 12047536 79 18128564638186505025 12128747 34 18261111838350944997 12156800 1 15743107937108647584 12422481 6 17416408645555881647 12633046 712 18189621535913463445 12788726 201 16627422479044488039 12977781 61 16952775503002027976 13583140 156 18410855494910621077 14028597 1 17556571381593602071 14279260 333 16822211491055887306 14512766 119 8209854902423615022 14844126 61 17117442522202074362 14910302 57 17095791175192173689 15219462 58 18334306387409835829 16067690 210 15195279846129723082 19319366 153 17985269826664711680 20505436 4 17701550720909691293 20587220 17 18341899649328854265 20764821 26 18193260000801074890 20775530 9 17823154344762465139 21133410 38 17982186813736708555 21315759 227 17968935280428150042 21796203 349 18270973358214425258 22440779 20 17679323891590742749 244849 19 18187072958692870037 437795 51 18266477549905311812 469060 322 17912337884744104279 5309563 4 18338804390557513714 563151 248 17631181951774463696 613672 6 18120070811650497050 7097593 13 17987499482011828564 86090 222 17749967642461300611 > 637.73 9.95 5.82 3.23 4.5 0.77 -2.74 6.09 5.55 -11 2.15 4.63 2.06 1.56 > 1413.033 > 337.4 > 2 5 10 $$$$