51900026 -OEChem-05052405513D 58 60 0 1 0 0 0 0 0999 V2000 2.1577 1.7381 0.6362 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -2.3763 -0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 -1.4401 -1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.2244 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.6838 0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -3.4091 0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 2.3017 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -0.6933 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -0.6596 -0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 -0.3926 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 2.4296 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 1.2160 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 3.6803 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 1.0901 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.4749 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 2.1362 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.0587 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 0.1568 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -1.3132 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -0.3829 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -1.5691 -0.0811 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8833 -1.9744 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 -3.6802 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -1.7847 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0403 -2.2443 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 -2.0412 2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -4.7029 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 0.0425 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.5121 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6105 2.2770 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5522 3.6230 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 3.5846 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6559 2.6233 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 2.2047 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2726 1.3244 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5755 0.3114 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 4.5391 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 3.9208 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 3.5294 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 4.2826 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -1.5964 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 -2.3935 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -2.3115 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -2.7819 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -1.1326 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -3.8913 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -3.7139 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -2.3735 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -3.1035 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 -1.7333 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 -1.4839 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 0.2990 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -4.6669 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -4.4890 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 -5.7131 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 1.9148 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 4.5101 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 4.3419 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 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 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 51900026 > 1.2 > 1 54 35 74 17 62 6 43 23 24 75 36 70 69 73 44 76 47 64 63 5 49 65 38 59 30 27 25 58 50 28 29 33 18 55 4 57 41 26 14 31 13 46 68 32 11 20 19 60 21 66 8 2 53 3 10 71 45 48 39 34 51 22 15 16 67 42 61 12 56 52 7 40 72 9 37 > 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE7A00000001 > 50.612 > 50.805 > 10675989 125 18267019466892064474 10835480 77 18411133628196774164 12128747 34 18409168788085355607 14347329 18 18411971464916359969 14790565 3 18124033696528405576 14950920 106 13912617039366931141 15183329 4 18269553849594079717 17844677 252 18410863178490484295 20511986 3 17489010648452852590 21033648 144 18271532000035911007 21033648 29 18113902646002522489 21279426 13 18266181634594612407 23559900 14 18340487746943661298 23569914 2 17766231631260596113 3418910 222 17316215906073118365 4073 2 18335422365446170441 4144715 1 18261403242843488987 5104073 3 18040711467802129874 5283173 99 18408321107554656785 6376802 90 18334295404729976171 9995097 60 18411138073651130972 > 611.35 18.22 5.7 1.39 3.34 0.91 0.21 -13.71 -1.05 -1.75 -0.11 1.94 0.43 5.11 > 1275.4 > 348.2 > 2 5 10 $$$$