57863610 -OEChem-04262403163D 52 54 0 0 0 0 0 0 0999 V2000 -0.9233 -4.4725 0.2733 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -1.7730 -1.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -1.7994 -0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 4.3586 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -0.6494 0.9642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.6932 0.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 0.6825 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.9683 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 1.2595 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -4.0718 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -1.8162 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -3.1199 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -3.0212 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 -1.0353 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.3519 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.6795 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 1.0391 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 2.0156 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -4.0731 -1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 1.2001 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.8505 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 1.5750 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 2.5513 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 2.5467 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6414 2.1972 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 3.0452 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 2.3311 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 5.1686 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.6179 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 1.3387 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -4.9735 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -3.8147 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 -3.0580 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 -3.3799 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 0.3134 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -1.3468 2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -1.0423 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 0.4543 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 2.2049 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -4.0618 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -3.9296 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -5.0633 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 0.8324 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 0.2223 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 1.4040 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 3.1418 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 3.1493 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 2.5802 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 2.7488 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 6.1822 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 4.8336 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 5.2324 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 23 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 57863610 > 1.2 > 1 147 127 149 38 75 41 22 13 85 70 108 121 115 144 119 54 154 82 25 46 103 71 139 62 157 134 12 28 130 107 69 102 11 143 140 50 135 101 52 152 155 7 89 79 14 4 21 36 27 73 72 141 56 126 65 114 18 100 93 99 43 148 131 113 32 19 94 31 2 105 87 124 86 39 45 111 84 117 47 10 67 156 66 96 68 83 49 78 106 16 158 118 61 48 8 145 64 17 109 20 74 77 97 160 137 26 128 33 34 98 90 146 95 37 59 51 151 136 29 80 123 23 88 9 53 138 42 110 15 132 63 116 24 6 150 133 153 112 125 40 55 92 91 159 5 35 44 104 60 129 58 3 30 81 76 120 122 57 142 > 37 1 -0.46 10 0.41 11 0.57 12 0.29 13 -0.04 14 0.43 15 0.05 16 0.3 17 -0.15 18 -0.15 19 0.18 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.28 3 -0.57 38 0.15 39 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.57 7 0.44 8 0.05 9 -0.14 > 9 > 5 1 3 acceptor 1 4 acceptor 5 2 6 8 13 14 rings 6 15 20 21 24 25 26 rings 6 9 17 18 22 23 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372EDBA00000001 > 69.2239 > 25.373 > 10256941 240 18044918302433064853 10670039 82 17326631687614440836 10675989 125 18341322297934514105 10937287 8 18336541715638597901 11595378 159 17326594304223708552 12522641 24 18194693575476017361 12788726 201 17905868620603526927 1361 2 18335412509245468661 14468879 13 18187648058908363545 14681490 219 17404024721259153543 151778 21 18335428919798392073 15210252 30 17612328354866554398 15961568 22 16177635550929362284 17980427 23 18050528994600706034 20775438 99 18127382662907525415 21860390 5 18198054768581782854 21927370 108 16319772709296516848 23558518 356 18339626911065109383 23559900 14 18340201890904577512 238 59 18341329998619990471 25019877 29 15975579286835160566 469060 322 16964649408370395218 474 4 18265889164754474149 5252454 2 18191893260006958128 6086070 43 18190461546034842795 6201320 215 17186437383705069760 9981440 41 18196354025999319633 > 552.51 8.79 7.35 1.63 10.4 0.1 0.05 9.97 3.14 -7.4 -0.97 0.67 -0.3 2.15 > 1161.836 > 314.4 > 2 5 10 $$$$