58102101 -OEChem-03182423423D 39 39 0 1 0 0 0 0 0999 V2000 0.8316 -1.0274 -2.5791 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 1.5485 -0.1261 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 0.3779 -1.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -0.6817 0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.9853 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 -0.1126 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 1.9339 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 1.7990 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -1.4983 0.3481 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5611 -1.1026 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.4306 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.6808 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -2.2247 1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -1.2583 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.6497 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -0.5054 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 1.4028 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 0.8252 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -0.6973 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 0.3818 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 1.4788 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 2.7464 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 2.4049 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 1.2066 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 2.6456 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 2.2038 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 0.5616 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -2.2778 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -0.6165 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 -1.8591 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.6258 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 -0.2071 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -2.8331 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 -2.8845 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -1.5166 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -2.2944 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 1.1228 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9006 -0.9548 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8853 2.4374 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 M END > 58102101 > 0.8 > 1 37 39 2 16 40 44 11 45 30 28 26 10 24 34 25 19 32 8 15 6 21 38 42 14 41 36 4 33 12 17 20 5 35 7 9 31 18 29 43 3 27 13 23 22 > 19 1 -0.38 11 0.5 12 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 2 -0.19 27 0.37 3 -0.73 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 5 0.3 9 0.44 > 6 > 6 1 1 acceptor 1 10 hydrophobe 1 3 donor 1 4 donor 3 5 7 8 hydrophobe 6 12 14 15 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0376915500000001 > 51.0296 > 30.488 > 10062212 137 18201710773735457651 10646746 165 18411138043290947852 10871710 139 16113157968219542888 12500047 106 18115306829593636130 12633257 1 18040984147287341178 12788726 201 17537434398713091434 128620 24 12895352192240300738 13583140 156 17844801676172615922 13675066 3 17022903453885372965 14004511 7 18040433295681805259 14251764 30 14056999374038852456 15196674 1 18410854386449953289 15238133 3 18336261327995637920 15775835 57 18261111876419795993 15852999 172 17418102039528682654 18186145 218 18186234026414018351 192875 21 18060699468435843648 200 152 14907911478282153790 20281475 54 8935010260521102508 21033648 29 17386270065202082653 212847 35 18408322177059399048 21524375 3 18335702719652571251 23184049 59 16877657976493765574 23402539 116 18272922826104154127 23557571 272 18058460948893048551 23559900 14 18059297565456767262 345986 75 17681530573342436530 3472631 163 18411136931438127229 351380 180 18343297067808425304 4028521 119 18343023302561904437 4340502 62 17531537490925923659 474 4 18261392217625367539 5104073 3 18410011061036432345 58051976 378 17274823528224487759 633830 44 18334852822744193606 6992083 37 16733264680685172134 7364860 26 18194118512865430043 9981440 41 18266457783869853322 > 357.05 8.97 2.06 1.53 1.46 0.23 0.71 3.76 -0.27 -0.11 -0.38 -0.76 -0.9 -0.09 > 708.852 > 216.9 > 2 5 10 $$$$