5736366 -OEChem-04232402563D 56 58 0 0 0 0 0 0 0999 V2000 1.4599 1.9459 1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 2.1615 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 -0.6543 0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 1.9107 -0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 0.6825 0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.4940 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 0.5104 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 -0.2924 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -0.9013 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -1.7029 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 -1.6828 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 1.9172 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.9257 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 1.8980 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 3.0845 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -0.5243 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -1.7404 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 3.2321 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -2.7930 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -1.6509 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -3.9988 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 -2.9200 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -4.0622 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 4.4049 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -2.7012 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 -5.2350 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 4.0335 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 2.6586 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.0159 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 1.0137 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 1.0872 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.3717 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 0.2354 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 -0.8488 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -1.4344 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -2.2822 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -2.2120 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 -1.2295 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -2.7093 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 2.4791 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 2.4516 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 1.8906 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 0.6924 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 3.9994 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 -0.7356 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -2.9840 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -4.9931 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 5.4075 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -2.9748 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -1.6844 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 -3.3578 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -6.0936 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -5.0947 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -5.4992 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 4.6861 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 1.9231 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 5736366 > 1 > 1 137 162 151 190 183 98 69 85 182 56 143 111 18 17 153 57 51 68 136 148 119 138 79 167 147 73 24 108 152 142 90 102 128 97 177 140 175 84 141 126 92 169 32 146 189 58 124 122 21 168 94 59 106 191 166 104 23 115 149 116 180 35 62 155 170 188 129 78 157 174 171 66 163 178 14 103 52 165 105 46 160 164 54 89 81 161 184 10 4 179 7 173 127 48 20 158 100 86 135 36 172 82 185 71 112 37 30 110 99 76 91 113 144 150 47 55 61 34 118 114 101 42 70 156 28 38 159 121 65 187 80 39 43 72 9 130 31 26 131 176 29 49 154 88 133 11 19 53 64 95 8 186 12 96 123 120 75 3 93 67 181 125 77 107 44 145 27 40 132 60 13 109 50 2 6 63 117 16 25 83 33 134 139 45 87 41 15 74 5 22 > 31 1 -0.57 12 0.3 13 0.62 14 0.12 15 -0.11 16 0.54 17 0.09 18 0.09 19 -0.14 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.14 27 -0.15 28 -0.01 3 -0.57 4 -0.73 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.54 55 0.15 56 0.15 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 18 24 27 28 rings 6 17 19 20 21 22 23 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 005787AE00000001 > 60.7393 > 40.599 > 10050765 1 18409447016958866368 10254770 206 17542496138474200594 10258939 38 18121767598742251768 10940486 97 18261125049791843068 1100329 8 17904759977416785514 11991303 11 17968381143657520525 12202916 173 17483389730580334934 12788726 201 18116724095633845568 13642711 20 17835522622388118727 13692114 37 18267563755418468721 138480 1 16825020738831477021 14790565 3 17978507529421613192 14866123 147 18410856534086608179 14955137 171 17899991722764446499 15484559 13 17763174748542453117 15664445 248 17544760491743185056 15775530 1 17985806349816372528 15927050 60 18124870167543154613 16993438 75 18334864874949576963 17627616 140 17976817588940258471 19301676 85 17476936657903318934 19319366 153 17836635337024813589 19958102 18 18263635161369683884 20642791 105 18408886200881270790 21307412 95 17912382935425816102 21344244 181 18127415544601402583 21478907 32 18338237196817200913 21781051 124 18043274386779127433 22849339 104 18267888111227058254 23559900 14 17042323312029404155 244849 19 17774139310739893824 3103668 31 18334005117445225285 340366 18 18187657851629503548 38695281 34 18048315548497034845 4409770 3 18409165498414765107 513202 73 18261404376973279459 57307002 29 17976573553731505838 59025328 239 17124482016001045263 6669772 16 18053662469178870806 7164475 11 18263648540298500388 7399639 24 17767391749714717544 9961470 85 18052246303315719418 > 548.66 11.36 7.34 1.01 15.39 2 -0.07 2.33 2.12 -13.78 1.14 0.51 -0.25 2.11 > 1166.087 > 304.2 > 2 5 10 $$$$