60159691 -OEChem-04252413423D 48 50 0 0 0 0 0 0 0999 V2000 -3.6544 0.8618 1.5000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.7248 -1.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 1.2190 1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 0.4279 2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -3.6458 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 -1.2318 0.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.7501 -1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 2.1454 0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 0.2677 0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.0599 1.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -0.4284 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.9011 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -0.3480 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -1.5367 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.5642 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 1.5070 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 2.0573 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -1.3755 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 1.4252 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -2.4837 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 1.2690 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 1.8193 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 1.1771 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7305 -0.1835 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 0.7187 -2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 0.2285 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 -0.4594 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -3.6637 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 -0.5196 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 2.7698 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -1.5626 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 1.4132 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 2.3609 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -1.3839 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -3.2818 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 1.0070 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 1.9413 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -0.1880 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 1.6449 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 -0.1084 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 0.7371 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 0.9176 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 -2.8420 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -3.6855 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -4.5950 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 -0.2021 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3643 -1.5401 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2038 0.1332 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 23 2 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 38 1 0 0 0 0 10 24 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 60159691 > 1 > 1 24 51 54 5 21 52 37 50 39 55 12 15 42 45 40 28 23 29 44 25 10 16 26 38 46 6 7 19 14 48 4 35 47 41 34 17 49 2 22 27 31 3 18 20 30 13 33 8 36 53 11 43 9 32 > 39 1 1.45 10 -0.41 11 -0.01 12 0.2 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.35 25 0.28 26 -0.15 27 -0.04 28 0.28 29 0.18 3 -0.65 30 0.42 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.65 42 0.15 5 -0.36 6 -0.02 7 -0.57 8 -0.76 9 -0.49 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 6 10 24 26 27 rings 6 11 13 14 15 18 20 rings 6 12 16 17 19 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 0395F6CB00000001 > 84.5033 > 50.77 > 10369192 42 14562535063392723258 10391435 84 18339353167735568770 105312 117 13695586650830656128 107951 10 16733255769297608339 11045977 3 17704069595175624728 11315181 36 17846495950154431724 11524674 6 17632296735714756782 12596602 18 14117795825914722614 12633257 1 18060151950004530641 14251740 79 18411131446316191655 14279260 333 15069440667890860176 14713325 29 11241979165447730449 14840074 17 18187930538643651434 14844126 61 17489590086643311239 15163728 17 11891318825700283896 15183329 4 17748820809284120246 15537594 2 18113623369964853754 15799311 1 18271823293697906550 16993438 75 13397251672773680754 17857418 61 18410571786872156604 18393751 57 8142082113229083789 19958102 18 18337391535643882766 20775438 99 16257250023871062439 20775530 9 16695261324250086327 23198884 109 15285635469674340053 23428019 142 18187642552734507298 23466295 7 18117848926141863483 23559900 14 18270672198933273992 249057 3 18335700520503326141 3383291 50 18131069376660973231 395649 100 18335987558622740422 397830 11 17632283611101808888 4015057 19 17702934954678304721 463206 1 18334019419253739058 484985 159 18409452526885001259 5265222 85 18259979383643403916 57527585 103 18191608525657037255 57816373 69 18127405641330418890 58260988 521 18041857185833100011 6700243 42 11750074355458548904 70251023 43 17469888148302388267 7226269 152 18202285775156316649 > 550.5 15.67 3.2 2.03 34.81 2.84 0.1 3.83 4.46 -2.93 -0.49 -2.94 -0.19 -1.1 > 1169.939 > 308.6 > 2 5 10 $$$$