49851178 -OEChem-04242422093D 87 91 0 0 0 0 0 0 0999 V2000 -0.6066 1.9482 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 0.0420 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -3.2541 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -3.5827 -1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 3.8427 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 3.5223 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -3.7852 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -3.2764 -0.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 3.5632 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 3.1723 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0651 4.4035 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 1.9289 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 3.4665 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 4.6928 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 2.2275 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 4.3038 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 1.8423 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 3.0672 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 2.9967 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 2.9736 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 1.7633 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 3.6433 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7165 1.2224 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 3.1025 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 1.8920 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 -3.7883 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -4.2665 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -4.6045 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 -2.9052 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1369 -3.3896 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -0.7769 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0787 -4.1564 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 -2.2461 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 -2.6877 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -3.3881 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -3.3533 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 -2.2519 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 -4.7349 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -3.1692 1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 3.1057 -2.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 5.2099 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.9808 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 4.4048 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.6799 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 4.7921 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 5.6575 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 1.3840 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 2.2707 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 4.1156 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 5.2565 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 1.0231 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 1.6104 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 2.8572 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 3.1301 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 4.6912 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 4.4061 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 1.1910 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 4.5879 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4888 3.6277 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 1.5212 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -4.8114 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -3.4015 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -4.2428 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -5.3054 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 -5.6740 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -4.4873 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 -2.9702 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.8543 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 -3.7972 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -2.3736 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 -0.5125 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2041 -0.6475 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -4.7803 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -4.3173 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -2.5386 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -2.0508 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4508 -2.4064 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5107 -2.8628 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -1.2998 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 -2.4581 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -2.1015 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -5.5161 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -4.8537 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -4.9517 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -3.9286 2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9095 -2.1973 2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 -3.2337 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 35 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 55 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 56 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 24 2 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 30 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 39 86 1 0 0 0 0 39 87 1 0 0 0 0 M END > 49851178 > 1.6 > 1 81 70 43 95 20 114 57 26 79 97 19 73 3 37 33 53 121 14 63 120 77 71 47 39 52 25 123 72 31 17 105 10 30 109 94 5 41 45 126 102 38 6 15 27 61 11 85 99 116 4 60 44 7 48 34 122 96 80 90 64 75 42 67 24 69 83 76 108 32 66 124 13 22 101 50 65 58 55 59 89 84 110 92 125 18 78 107 112 82 62 113 128 2 46 127 51 56 103 106 98 23 115 40 16 36 111 35 93 21 118 117 12 87 8 9 86 100 91 104 29 49 119 74 88 68 28 54 > 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.27 27 0.27 28 0.27 29 0.3 3 -0.43 30 0.3 31 0.28 35 0.78 36 0.28 4 -0.57 5 -0.73 55 0.37 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 7 -0.81 8 -0.66 9 0.3 > 16.4 > 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 4 36 37 38 39 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 26 27 29 30 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AB2A00000001 > 101.5006 > 78.557 > 10049733 162 17543642280112990180 10439779 11 18410292484922336758 10864689 126 17547574773411480551 10908659 184 17903648380188116347 11399939 17 18410289216420881416 11513181 2 18413109480835681967 11763389 116 18122911103092162223 12788726 201 17687187903547672044 13347071 3 18342733036019436098 1361 2 18265899055974622888 14040221 222 18337093648942993591 14394314 77 17619633484795299521 144659 178 18339361842662184334 15320291 9 18410570721366768063 15320467 1 18051129495310504651 15351339 4 17974552895924940323 15538507 32 18194693571032804694 15781502 589 18266735981480821538 15927050 60 18340209687009075020 17627616 140 18337107990213035559 20764821 26 18337686204031671515 21796203 349 17761251771704609185 325973 47 18411700980612811267 3388396 114 17982718977543276647 373842 8 18338227266811088755 463206 1 18194410991300010817 50080093 196 17758968021434179419 50677037 204 18052522297201704795 5309563 4 17906170646967334440 54324442 115 17257654946161969099 636783 35 17685240625842805660 9961470 85 18340757174758574857 > 759.2 14 11.11 1.34 9.99 4.58 -0.09 -1.34 0.15 -6.5 0.98 -1.03 0.19 -2.73 > 1596.838 > 420.8 > 2 5 10 $$$$