70789785 -OEChem-05062421523D 55 57 0 0 0 0 0 0 0999 V2000 3.8819 2.0087 0.5186 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -2.6189 1.5662 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 3.0936 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 2.2535 1.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 0.7932 -1.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.7903 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -0.4428 0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.1742 0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 -1.6642 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -1.1499 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -0.4935 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 -0.3370 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 0.3095 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -2.4223 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 1.1501 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 1.2127 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0521 0.4083 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 0.5336 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -0.2706 1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -0.2079 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6814 0.8326 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -0.9065 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8543 -0.4419 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1555 0.5031 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 1.7624 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -0.1835 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -2.0721 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -1.2664 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 -2.3604 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -0.5242 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -1.9929 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 -0.8682 -3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 0.1676 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 -0.9852 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 0.0469 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 1.1594 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -0.3292 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 -1.7762 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -2.8103 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3934 -3.2724 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 1.7822 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.3463 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 0.5932 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -0.8238 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2941 1.3608 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2547 -0.9880 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 -1.1032 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5991 -0.0108 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 1.4149 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2628 -0.1460 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8895 1.2655 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 2.6555 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5312 2.1059 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 -2.6367 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3587 -1.9326 0.4715 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 6 1 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 5 26 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 22 1 0 0 0 0 7 28 2 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 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 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70789785 > 1 > 2 112 119 27 178 69 120 129 101 161 115 55 34 174 181 92 64 62 104 39 127 149 142 99 183 113 126 93 110 87 74 152 133 4 43 118 141 180 54 140 121 150 97 98 72 166 70 57 123 167 79 48 185 117 100 10 176 186 107 160 175 137 1 177 132 187 153 40 145 95 109 135 42 76 144 31 47 114 173 162 128 163 22 136 146 94 105 147 16 154 148 33 53 108 11 50 155 171 65 58 182 18 20 6 67 179 122 25 106 159 111 124 35 23 44 172 134 28 51 75 165 14 36 29 45 30 188 24 103 26 170 41 61 68 143 13 157 156 164 130 32 78 102 138 38 12 168 125 96 21 85 46 169 81 90 91 8 89 158 66 184 84 63 73 116 19 17 37 60 71 151 59 15 139 80 9 49 82 56 7 86 83 3 88 52 77 131 5 > 27 1 1.45 12 0.36 13 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.05 22 0.17 23 0.06 26 0.57 27 -0.11 28 0.44 3 -0.65 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 54 0.15 55 0.37 6 -0.85 7 -0.57 8 -0.49 > 8.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 21 24 25 hydrophobe 5 2 7 22 27 28 rings 6 15 16 17 18 19 20 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 04382A9900000002 > 43.6474 > 40.614 > 10 15 14273454769860045517 10378564 45 18408605885592975536 10554248 39 17775295983839407209 106641 1 12895347794705765170 10670039 82 18338234861305116269 10816530 90 17095242535969757884 10917259 69 18054232020909229529 10951579 204 18263930938530085212 11386260 185 18411695521435779932 11475781 23 18335414720451739552 11719270 70 15195286425982450253 11724838 91 11743835872458252106 11796584 16 18334859463375810202 12390115 104 18040999566584034715 12596602 18 11530751588452812613 13177829 20 12179849390428086261 13726171 33 14274320149693002360 13782708 43 18129667551017467367 13914758 101 17632300043177048153 13955234 65 10954001707868517624 14117953 113 17822003204245148405 14251757 52 15647057070447984076 14400156 350 18128525159080098864 14931854 50 18339911651087110637 15052358 14 18260274044470516354 15119646 104 16487264257165458775 15183329 4 18335706017918227763 15188451 53 15554450665360900558 15347590 135 9583519793626909006 15475509 8 17822296768647234116 15685185 35 12975044838589234734 1577012 14 16153426177432713031 17349148 13 15841288020356709530 17857418 61 16056885744846197186 190975 80 9727628410898231471 19377110 9 10231753366477375184 20567600 234 10735872868355653810 21133410 58 18273211993674241686 21279426 13 18333734645177824491 21307412 95 18338251400744456606 21315764 119 17967824842451143022 21521721 280 12107787402174754673 22061861 79 18272937149814915406 22149856 69 10015314584760949903 2215653 11 18411142446022998194 22224240 67 11097858484640985065 23081809 10 16056613087574404931 23522609 53 15285363920441013879 23524908 199 18200587000401786727 23559900 14 18337961194209178224 29717793 49 18202282519739709784 3004659 81 13758074147511174425 3633792 109 18131914862383755962 38570 142 16805327678013231827 4098825 35 17418096478231478729 474113 269 16630247991825694646 54076057 255 15864077580886402572 57359948 33 18259704515318255868 5911458 16 15502382196631106855 59682541 35 10231746790898483614 59682541 52 18201721760129795734 59755656 215 18260828172392092259 6438161 24 14908174258041646375 8988823 20 16917348169398936224 9689198 14 14923951132686748855 9980921 221 18265912279799879396 > 551.37 23.57 2.48 1.98 32.68 0.01 0.21 1.6 15.47 -1.6 -0.57 -2.18 -0.51 3.69 > 1126.928 > 320.6 > 2 5 10 $$$$