60478517 -OEChem-04192413193D 53 55 0 0 0 0 0 0 0999 V2000 -1.2505 -2.7861 2.3552 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 2.6847 -0.3392 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 3.2666 1.7464 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.1680 1.2007 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 2.6783 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -0.2923 -2.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -1.7410 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.8853 -2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 0.5536 -0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -1.8734 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -1.8299 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 1.7805 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -2.1163 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 -2.0718 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 2.3677 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -2.1901 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 -0.6911 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 -1.2307 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -2.6127 2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -2.7988 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 -1.1166 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 2.6100 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -1.8437 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -2.6848 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 2.4719 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 2.8738 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 2.2771 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 2.8049 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 2.2079 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 2.3988 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 -0.8614 -3.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3409 -2.5180 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 -2.7267 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1865 -1.5970 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2553 2.4734 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 1.5913 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 3.2865 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 1.6310 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 0.6188 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 -0.6532 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -2.8740 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 -3.4902 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -3.2830 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 3.1636 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 2.0687 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 3.0185 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 1.9461 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -1.6810 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.2207 -3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -0.0835 -4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 -2.3132 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -3.5916 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 -2.2157 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 23 1 0 0 0 0 7 32 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 60478517 > 1.2 > 1 127 62 13 105 66 39 68 20 17 85 58 2 94 38 14 109 164 119 76 55 11 43 72 177 77 15 4 151 166 89 115 100 101 50 95 163 16 92 180 19 80 170 113 73 176 154 84 59 71 118 23 139 82 3 167 21 98 35 45 147 141 160 46 53 5 67 40 44 25 78 120 60 161 104 148 136 34 158 165 26 130 97 107 116 8 108 27 143 29 65 114 54 172 146 36 57 135 86 117 152 149 150 49 121 56 126 9 102 144 47 28 179 61 93 79 106 103 157 123 52 18 124 138 48 110 128 64 96 31 6 169 162 145 87 41 74 32 175 112 137 133 173 88 70 159 155 69 134 131 7 99 33 24 171 142 75 30 51 156 129 37 81 140 22 12 90 63 10 178 168 111 42 83 174 122 91 153 132 125 > 41 1 -0.08 10 -0.57 11 0.24 12 0.3 13 0.05 14 0.05 15 0.28 16 0.33 17 0.57 18 -0.15 19 -0.11 2 -0.34 20 -0.15 21 0.08 22 0.08 23 0.08 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 0.28 32 0.28 39 0.37 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.36 7 -0.36 8 -0.57 9 -0.73 > 11 > 9 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 10 13 16 19 rings 6 14 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039AD43500000001 > 87.9926 > 45.678 > 10032420 55 17973997354346914844 1100329 8 18196373611203273881 11513181 2 18201714089244677518 12156800 1 16957834213982778097 12422481 6 18124848352992548944 12788726 201 18119810201139892826 13402501 40 18193551401431096617 13617811 41 17895191079141509133 14251757 17 18335984254906192547 14647877 51 18411976966642358408 14787075 74 18123189001020271212 14931854 50 18119241767093022423 17093844 170 18336819904886394377 17492 54 18046062649609149441 19319366 153 17611191455912327163 20531524 4 18189626114396105727 20642791 35 18266727001553167437 20691752 17 18187354394893737213 20764821 26 18336270063251911689 20905425 154 18342175608829175469 238918 7 18124864918159202048 3052486 1 18261110734406751922 463206 1 17760368794868667209 508706 21 18260824925934646365 5171179 24 18272647952898281506 > 607.13 8.81 5.28 2.22 1.41 1.95 0.92 -2.61 2.98 -0.72 -2.39 -0.62 -0.3 2.28 > 1285.948 > 345.4 > 2 5 10 $$$$