5281807 -OEChem-09272321073D 50 53 0 1 0 0 0 0 0999 V2000 3.1727 -0.3865 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.2490 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -0.3651 -2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -2.2921 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -1.9467 3.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -0.5884 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 2.4894 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 2.2878 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0757 -1.6488 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 0.1942 -1.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4005 -0.8574 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3973 -0.1622 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1059 -1.1665 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0884 -1.4740 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4025 0.9406 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.6784 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.6856 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.2183 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.7054 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 3.2388 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 2.9864 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.4138 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.0136 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -0.8534 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 -0.4209 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -0.9020 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -0.3540 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -1.3142 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 -0.7661 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7765 -1.2463 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 1.1641 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.7726 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.0944 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.3153 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -2.3829 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -0.7804 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.5210 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 1.0112 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1463 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -3.0546 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 4.2353 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 3.7946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -1.1935 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 -1.8962 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 1.6894 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.9605 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.0187 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 -1.6863 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -0.7106 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3403 -1.9507 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 5281807 > 0.8 > 1 4 5 2 10 6 8 7 9 3 > 43 1 -0.56 10 0.28 11 0.28 12 0.42 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 0.09 2 -0.68 20 -0.15 21 -0.15 22 0.47 23 -0.01 24 -0.07 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.15 43 0.4 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 6 -0.16 7 -0.53 8 -0.57 9 -0.53 > 4.2 > 17 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 15 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings 6 6 17 19 22 23 24 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 10 > 0050980F00000001 > 96.6068 > 86.321 > 10 15 11384111956134169319 10050765 1 18342177773978951017 10411042 1 18342459218394342512 10622 236 17534047585108546930 10673678 19 17389393928250873812 117089 54 18196947569343335622 11991303 11 17827359874240183381 12166972 35 18186523197998432869 12236239 1 18042414543411722582 12342043 65 17059222432418112590 12422481 6 16988847172548311293 12553582 1 18343019982235641262 12616971 3 17988637549961551311 12788726 201 18335425616984021906 13533116 47 18270959158656691353 13782708 43 18188201113811308207 13862211 1 18343022190307825719 14347332 77 18343588417284422597 14528608 73 13045939131854071399 14705955 166 16486977232753645722 14739800 52 15840702058053238105 15183329 4 16660642930029415967 15348495 7 15123504826701413143 17134984 74 17385728014865498442 17492 89 18124320398507072870 1813 80 18131356305876332197 18222031 100 18202002131305153485 19319366 153 18040150743191238314 1979834 28 16845580828596666429 20028762 73 17917995001329344831 20369508 70 18410288138130291168 21033648 29 16987988401968338251 21267235 1 18343306963318019359 21279426 13 18410003330987290557 21315764 119 16950834835315437575 21344244 78 17632572781979718121 21703447 108 18410283740068644952 21792934 111 16630531726957405971 23522609 53 17981926091857199369 23559900 14 17749390429490622185 23569914 152 14638758621485373763 27425 322 12757444885406731954 3004659 81 18113899351282935222 312425 54 16056883529012662887 3411729 13 18128529565225479192 397830 11 15338832075915033323 4098825 35 16805600323001262687 439807 62 17894912923857447763 465052 167 18271812345156511943 5104073 3 18272369785210549777 57527293 21 17416661671244320774 57816373 69 14044919022505116117 59682541 52 16081085961429847258 7970288 3 18342458110293222214 8863177 126 18117568533839815779 9841814 1 18341046402050917712 > 564.56 16.49 2.79 1.85 19.09 2.36 -0.09 -14.4 1.69 -1.56 -1.13 -3.03 -1.04 -0.77 > 1243.63 > 300.9 > 2 5 10 $$$$