67228640 -OEChem-05072407553D 48 51 0 0 0 0 0 0 0999 V2000 -4.1800 -2.7607 0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 0.0970 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 0.6693 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 2.2845 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 0.7084 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 1.4413 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 -0.7805 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 0.7777 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 1.3726 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1429 -1.3994 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2815 -0.6988 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 2.8240 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 2.7471 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 3.4726 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.0803 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -3.4737 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.7561 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.0388 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.0974 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.0830 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 -4.9577 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2307 0.2594 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -1.8579 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -1.4473 -1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -0.5011 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 -1.5598 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -0.9857 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -1.2728 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 1.2490 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 0.9540 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 -1.2083 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 3.4027 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 3.3040 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 4.5432 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.3253 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -3.2029 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 -3.2566 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 2.8975 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -5.2585 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -5.2076 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -5.5411 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 1.0793 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -2.6875 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.9253 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -0.5606 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 -2.1476 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1046 -0.2695 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 -2.1522 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 67228640 > 0.8 > 1 64 18 68 142 111 81 40 175 3 88 48 52 59 53 110 2 144 139 49 57 93 129 42 95 102 22 101 173 26 79 158 47 28 91 127 120 155 63 31 55 168 89 117 152 150 106 23 148 107 160 162 124 119 96 87 154 166 19 14 67 30 145 20 116 153 65 171 66 27 83 17 97 133 141 8 25 151 35 165 167 13 169 172 69 11 157 121 138 71 125 118 33 12 56 9 122 44 37 15 4 94 104 92 54 77 90 16 163 5 137 84 113 146 6 85 149 156 7 50 134 82 43 164 128 32 45 72 147 161 170 10 60 109 115 39 51 131 143 140 159 70 174 41 108 46 36 76 74 34 123 29 99 105 114 130 132 86 103 80 78 112 21 24 61 100 126 58 73 62 135 75 98 136 38 > 35 1 -0.36 10 -0.06 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 0.56 16 0.28 17 0.09 18 0.05 19 -0.14 2 -0.28 20 0.08 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 -0.58 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 38 0.15 4 -0.57 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.14 6 -0.14 7 0.28 8 0.28 9 0.1 > 5.4 > 7 1 1 acceptor 1 3 donor 3 3 4 15 cation 5 2 4 15 17 20 rings 6 18 19 22 23 25 26 rings 6 5 6 7 8 10 11 rings 6 5 6 9 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0401D3E000000001 > 71.061 > 35.542 > 10 15 18201424880112995792 11135609 99 18193553369038723854 11524674 6 17561361764808604367 11796584 16 18339075987272577568 12422481 6 17632023030118100718 12760667 363 18413105061594039109 14251751 18 18412265055763190242 14347332 77 18335702775481578871 14429380 30 18191586556408597395 14844126 61 18335422374779514275 14866123 147 18410859889326530539 15042514 8 18410576223684019629 15250474 111 18261108569506214994 15348495 7 18201714063838818424 15361156 5 18188224189709993526 15684393 108 17241062001265250643 15803439 3 17609177240936418101 17492 89 18337391663812068604 17844677 252 18336834108686269896 17857418 61 18260828185429754320 18927931 339 18261397732759020689 19301676 85 17977377562925637527 19958102 18 18191580861687541069 21033648 29 17488158432230850824 21133410 171 17543573942936348851 21267235 1 18260836986192692953 21623969 137 17632576012016312830 23522609 53 17679893447884997084 23559900 14 18410004464220723473 23569914 152 12399900102586974258 23572383 38 18201159841243157102 249057 3 18260828155851066069 3004659 81 18114469981312946364 335352 9 18335701607863041053 3383291 50 18411702059335151707 338550 245 18408327704793144070 3882209 13 17334744948970583062 397830 11 18271792567544316296 4073 2 18340768140115575328 4214541 1 18336828593663373177 437795 96 18272657796605706639 44062 13 18410014325369857867 508706 21 18341892961474294463 5104073 3 18342460365198382920 559249 180 18260827051785540209 56633871 153 18267880552544001083 59755656 215 18336543798655135789 7970288 3 17978790439408400751 8863177 126 18342458158091048506 9709674 26 18189906481313640617 > 513.37 16.68 4.52 0.96 15.96 3.82 0.12 10.09 -2.4 -8.66 0.8 1.18 0.32 0.79 > 1122.155 > 277.9 > 2 5 10 $$$$