71750969 -OEChem-05032420023D 54 57 0 1 0 0 0 0 0999 V2000 -5.1504 -0.6888 -1.3614 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -3.7542 1.4044 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 1.9941 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.9805 0.8346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 3.6763 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -0.8456 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.5562 0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.5582 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1218 -1.4261 -0.1692 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1101 3.4544 0.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1982 -0.3553 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3038 3.3527 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.6576 -1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 2.8390 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 0.9745 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 2.4105 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -2.7718 -1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 1.5147 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -2.5679 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.3501 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -1.7049 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.8099 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -3.2668 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 0.5242 -1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -1.5150 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 -0.0243 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -3.0853 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -0.1638 -2.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -2.2068 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 1.7384 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -2.3612 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 4.4253 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.1836 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 3.8500 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 4.1289 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -1.9209 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.7617 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 3.5328 -0.4901 H 1 0 0 0 0 0 0 0 0 0 0 0 1.8278 2.7373 -1.4903 H 1 0 0 0 0 0 0 0 0 0 0 0 3.2814 0.8626 -1.8561 H 1 0 0 0 0 0 0 0 0 0 0 0 4.5139 1.6616 -0.9252 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.3952 2.9985 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 1.7853 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -3.7407 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -2.7922 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.6739 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 4.2499 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 -1.6583 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.9115 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 -3.9523 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9662 0.4058 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -0.8321 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -0.8110 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -2.0618 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 47 1 0 0 0 0 6 11 1 0 0 0 0 6 48 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M ISO 4 38 2 39 2 40 2 41 2 M END > 71750969 > 1.2 > 1 17 58 104 98 12 93 92 65 44 96 113 8 50 46 4 110 36 122 5 43 129 107 100 45 86 62 20 112 101 26 103 18 15 56 115 134 126 69 74 79 57 75 83 32 127 82 33 38 72 109 31 60 41 123 51 120 85 95 13 21 16 3 118 40 37 70 91 49 54 19 124 77 117 52 22 39 88 76 121 27 14 116 9 89 68 11 119 28 61 24 2 29 99 7 132 42 34 67 108 71 114 102 23 111 6 136 30 130 106 55 105 128 131 81 53 66 90 48 47 84 135 10 97 133 25 87 63 35 125 78 64 94 59 80 73 > 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 > 7.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings > 29 > 4 > 0 > 0 > 0 > 4 > 1 > 1 > 0446D53900000001 > 69.7744 > 60.958 > 10119406 146 17903654990908838198 10721379 63 17402830875686535581 108634 29 18408892832421630358 11014199 57 17328287062298814227 12156800 1 16226886834254190675 12293681 4 18339085895736028342 12422481 6 17756169013318604283 12553582 1 18199173014904532213 12596599 1 17842280267827777597 128993 33 17405140730156330787 13149001 5 18335420209472392298 13402501 40 18263646319457172663 14787075 74 18408885126986219711 14931854 50 18409165489408126044 17492 54 18114179713704503494 19026451 147 18054191450631768943 19319366 153 16026804975010775474 19930381 70 18343018912994487007 20764821 26 18194409011536241736 20775438 99 17768217435301571831 20905425 154 17829043556816296971 23419403 2 18191597564609645787 238 59 18335414677512641913 238918 7 17474093784045434873 25265897 201 15751823215852316150 35225 105 17749384879828756922 392239 28 18264507130162344883 437795 51 18335420210432631111 4409770 3 16610802411603763908 463206 1 18413111636698768169 563151 248 16982964622151999224 6287921 2 17983859982042749735 6376802 137 17845650344851819776 7097593 13 16173142241752605811 > 553.8 6.96 5.18 1.97 0.85 0.67 0.16 0.03 -3.61 -0.05 2.56 -0.89 -0.76 0.12 > 1193.601 > 304.7 > 2 5 10 $$$$