4142428 -OEChem-03282407183D 42 44 0 0 0 0 0 0 0999 V2000 2.1918 0.0471 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -1.6769 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -1.2632 -0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5285 -0.2915 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 1.5667 -0.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -1.3140 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -1.0646 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -0.5524 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.8242 -0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.7934 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -2.5762 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3759 -2.3152 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 0.3418 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -3.0768 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 0.3789 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -0.6159 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 0.1012 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 0.4598 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 1.2535 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 1.2024 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9221 1.4155 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7369 2.2091 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8261 2.2902 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 2.6127 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 2.4856 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.4342 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.5488 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -1.6772 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -3.2153 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.8909 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.7728 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.6261 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -4.0630 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 -0.9040 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -0.2085 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 1.2043 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 1.0610 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7698 1.4794 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 2.8847 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 3.0330 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0954 3.5917 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 3.3584 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 24 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 4142428 > 0.8 > 3 40 128 39 87 171 25 28 75 120 56 73 22 16 111 126 69 19 134 66 108 122 10 60 162 143 142 43 174 88 124 7 182 136 103 170 84 138 14 139 168 37 116 140 17 133 115 97 45 172 71 152 78 76 90 46 68 1 105 48 41 101 127 129 164 123 57 106 82 99 23 12 8 100 53 80 185 5 44 110 55 67 79 184 33 186 112 20 159 180 131 161 31 47 49 132 35 109 165 32 2 52 89 118 146 77 107 121 24 15 36 166 114 173 13 130 157 167 61 137 58 62 9 92 163 93 178 11 18 181 150 54 144 102 145 34 179 98 4 183 175 70 50 155 6 38 169 96 147 177 153 63 113 64 91 21 151 65 94 51 135 26 72 83 158 95 42 149 86 156 81 85 148 187 29 176 125 30 160 27 119 141 104 59 154 74 117 > 40 1 -0.57 10 0.54 11 -0.15 12 -0.15 13 0.17 14 -0.15 15 0.09 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.15 29 0.15 3 -0.73 30 0.37 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.62 6 0.09 7 0.12 8 -0.15 9 0.44 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 15 18 19 21 22 23 rings 6 5 13 17 20 24 25 rings 6 6 7 8 11 12 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 003F355C00000003 > 75.8533 > 40.597 > 10 15 17894639157861613045 10319926 262 17458355147215074451 10554248 39 16916793933348771630 10692045 39 18040990701333926290 10883706 89 16444174310325489217 11408170 108 10665526111013176121 12403259 118 17894922870585045215 12422481 6 17385437704961250718 12778500 126 18187917366833282792 13673619 4 11458421336858397878 13685833 64 10953461825334428190 13878862 14 17988634178343853316 14123256 34 10231747903795984549 14216079 64 8286199440340675105 14251764 30 8502653705498585233 14428016 30 18340198721541369624 14556957 393 16343432730199503801 14598715 104 18261103029457735445 14739800 52 18262510386580398083 14767858 380 13830131693681943942 14951699 99 18043255832916041252 15350500 185 17749934580741760333 15350500 55 18130499851718926024 15510800 12 10447628229103420621 16079462 125 18341894086570751863 17913733 40 18187921738324343831 18335252 114 17132398320376851432 20281389 69 18335141964617069315 20398071 356 8286201660585663441 20621476 21 8862941688758035569 20715895 44 18412825798525486088 21033648 29 18335702775829725622 21095086 4 11098123432525954192 21150785 3 17132108036152970765 21196832 93 12391212968084156949 21585481 104 15482128076046229873 21641784 216 14404916760100178866 21859007 373 17896310329520410380 23559900 14 18340503231171195382 23929065 36 18194114355469229491 25122255 55 9727628410835213973 2748736 6 18412538821047024041 2838139 119 18343295942410865060 2916195 48 18412265059863153955 312425 54 17530677736788202378 328310 630 17632584846685095001 33382 64 11891329851134039948 3459 39 18336251410061083001 397638 26 18187641388380976105 46194498 28 9727632800787974674 465052 167 11746932084433147034 5104073 3 16878802628280336173 5364581 5 18116158951089747393 53917941 68 18341044198843925919 543368 44 18131070403737697369 563151 248 14923952262426808753 59682541 52 16415206641873961436 6898599 12 17417522652455481310 7918774 8 9151174263732289292 7970288 3 9151167649678248121 9981440 41 18113345210766667131 > 487.81 20.58 3.13 1.31 4.07 0.22 -0.06 -20.16 4.83 -0.55 0.5 -0.81 -0.27 2.29 > 1058.757 > 263.8 > 2 5 10 $$$$