56757064 -OEChem-04182401483D 43 45 0 1 0 0 0 0 0999 V2000 0.7576 3.7976 -0.6140 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -2.1860 -1.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9571 -2.4163 0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -1.1275 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.1994 1.5003 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 -0.1894 0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -1.5228 -0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1597 -2.8864 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -0.4498 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -0.9678 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.4958 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.4610 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -3.3815 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 0.2092 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 0.8142 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 1.1880 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 -1.9029 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.4888 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -1.5359 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 2.1535 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.4738 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 0.7584 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 2.8288 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 3.1606 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3321 1.9276 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -1.6416 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.8404 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 -3.6283 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2931 -0.5910 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -2.7447 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -4.3923 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -3.4197 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 -0.0257 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -2.9653 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 1.2768 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 0.0981 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 2.4203 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 2.2318 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 0.9435 2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 4.2025 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 2.7931 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 1.2837 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 2.2791 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 5 9 2 0 0 0 0 5 22 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 56757064 > 0.8 > 1 96 87 68 83 38 67 114 121 21 130 122 115 3 89 110 76 101 126 81 50 2 75 10 74 24 100 65 104 58 102 77 11 36 119 28 128 61 42 107 12 25 13 86 48 117 18 15 109 120 105 5 30 45 27 29 88 46 40 129 124 19 43 72 39 111 44 93 113 82 51 33 9 47 62 91 112 116 4 127 16 41 17 118 80 37 90 8 123 125 69 52 66 14 84 79 53 49 94 6 92 78 56 99 22 59 103 63 31 106 70 20 57 32 7 97 71 54 73 95 85 98 55 23 60 108 64 34 26 35 > 32 1 -0.19 10 -0.01 11 0.62 12 0.03 14 -0.15 15 0.12 16 -0.14 17 -0.14 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.19 24 -0.15 25 0.14 29 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 5 -0.62 6 -0.55 7 0.44 9 0.17 > 5 > 9 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 12 15 18 20 23 24 rings 6 5 9 14 16 21 22 rings 6 6 10 12 15 17 19 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 03620B4800000001 > 62.0074 > 45.696 > 10670039 82 17833006196733793460 10688039 33 17968941860128163012 11405975 8 18409730668423660874 11545043 162 17168157706375461249 11725454 13 17459174198227293535 12107183 9 18339079264016470914 12166972 35 18201432571634525185 12403259 118 18270107032876688218 12403260 363 18342170107393229623 12507557 5 18411699881027317635 12633257 1 18409450249924196839 12645989 146 18197210347941824079 12788726 201 17972606485724456122 13140716 1 18412267250349190034 13402501 40 18116425943489711373 13583140 156 18041006116008396987 14251764 38 18341612663476592135 14466204 15 17975690593753308905 14790565 3 17830458637478490500 15042514 8 17760921850082653658 1601671 61 18341621417031300756 17349148 13 18131068216939824203 17492 89 18266177408136355178 17980427 23 17704069556056493648 20681677 76 18335980986257089247 20715895 44 18198343957926580689 20739085 24 18409171013374449332 21033648 144 18410846690047920317 21033648 29 17530952558765755757 21033650 10 15769235863546944763 21065198 57 18408882970670485170 21298829 104 18129380393793795201 21860390 5 18201724998508919724 22393880 68 18269849772957098140 22749437 52 18272939357602347801 23227448 37 18411699920135528663 23558518 356 18189903191580214547 23559900 14 18201443528218091950 350125 39 18268155447002917051 4409770 3 17827346684046411878 474 4 18272089353683687055 5081480 168 17342137811577533892 5104073 3 18410291440860182154 6328613 192 18411145736374077052 7097593 13 18335703896526403202 > 480.53 10.7 4.15 1.19 3.33 0.51 -0.13 1.97 -1.66 -0.9 0.46 1.16 0.08 0 > 1039.979 > 263.3 > 2 5 10 $$$$