59530546 -OEChem-04252416363D 71 75 0 0 0 0 0 0 0999 V2000 1.8228 -1.9622 0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 2.9700 0.7357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -0.4012 -0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 0.3565 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 1.6487 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -1.3191 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 -1.2182 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 2.0357 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8613 -0.2287 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8774 -1.1984 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6104 -2.6867 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 0.7463 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 0.2333 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1016 1.5111 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 2.4367 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 -0.1879 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 -0.2012 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0027 -2.1415 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 0.4848 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 4.2174 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 2.6871 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -1.0305 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 0.1294 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6285 -0.1073 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -2.0477 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -0.9294 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -0.9218 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1501 3.9991 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 3.0026 3.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2872 -1.2121 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0122 0.8837 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2293 -1.6913 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9846 -0.4426 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 0.5982 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 -2.2633 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 -2.7321 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2017 -3.0175 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 0.7799 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4953 -0.2737 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9485 -0.3682 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -2.0050 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -0.2481 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9688 -1.2435 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1570 -2.8239 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3023 -3.5322 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6985 -2.7508 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 3.4324 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 -1.1847 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 0.5378 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5126 -2.9426 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 4.6591 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8814 4.9592 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 1.6498 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 3.2929 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -1.3529 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 1.1301 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 0.6803 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -2.7733 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 4.9484 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 3.3118 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 3.5784 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 2.8388 4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 2.3666 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 4.0459 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 1.6983 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 -1.5028 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0310 -0.6480 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 1.1853 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9550 -2.5040 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -3.3161 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6956 -3.8269 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 55 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 14 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 17 2 0 0 0 0 7 18 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 25 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 20 28 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 29 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 31 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 34 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 59530546 > 1 > 4 27 30 10 26 25 15 20 18 21 22 28 29 24 23 19 17 1 13 31 11 32 16 2 6 7 14 9 3 12 5 8 > 45 1 -0.57 12 0.12 13 -0.15 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.13 2 -0.84 20 0.37 21 0.37 22 0.09 23 0.05 24 -0.15 25 -0.15 26 0.54 3 0.03 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.55 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 55 0.27 56 0.37 57 0.15 58 0.15 6 0.14 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.14 70 0.15 71 0.15 8 0.1 > 8 > 11 1 1 acceptor 1 2 cation 1 3 donor 1 4 donor 3 3 5 19 cation 4 6 9 10 11 hydrophobe 5 3 5 13 14 19 rings 6 23 27 30 31 33 34 rings 6 27 30 32 35 36 37 rings 6 7 17 18 22 24 25 rings 6 8 12 13 14 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 038C5D3200000004 > 137.5338 > 55.955 > 10076449 9 17917712392612434578 11204353 107 18262801911813178202 11297750 10 18272357660180925224 11411753 3 18189322637262618277 11621639 208 17538010546811051707 11828532 37 18411423938612166294 12373685 5 15864066564463944138 12522641 126 17970076740869546700 12758862 65 18060706108798083378 13150687 139 13479133454834396032 13673619 4 18272367568310968632 13690498 29 18186795886252751479 13782708 43 18261953063815180551 13811026 1 18409443708994824000 14068700 675 17846774096542109369 14340393 91 18187366523876034889 150020 25 18260828198256900286 15064986 96 18266162011079390000 15461852 350 17749114374372879550 15927050 60 17837491122090598308 15979999 66 18113337513958744428 16067689 302 18341336677884966652 16096371 109 17557971025314918937 16991971 28 18412832369798919614 17686467 74 18341608206012975000 19611394 137 18337400416977166682 20554085 129 12613036119679598764 21033650 10 16660637420309386765 21049683 271 18409730673341198116 21267235 1 18343021081720667796 21344244 246 18261681480006260828 21403212 168 8862944966361466316 21792961 116 18336825299391555702 21792965 68 13326299118017599699 21927370 108 17703518705310964096 23559900 14 18334007329126905501 23729398 52 18266463290214066424 24771750 20 18118977020940460036 25269216 80 16153710960230470459 2747138 104 18272928311320639032 3178227 256 18272093824502243879 3383291 50 18343021098890909831 3552219 110 17988933267055603664 395649 100 18187085027466516839 439807 62 18334016094374084207 4461854 278 17704074010144153302 484989 97 18188497976758931475 5219985 9 18201998807433457216 54039377 194 18412829101118200527 54583773 228 18114190782663498318 58083652 198 17989484138701035145 6057620 51 18261401006231313342 636775 8 18408893931627621398 6697151 62 18269812321159112653 8863177 126 18336828714502505043 9962374 69 17917139606967803575 > 735.65 28.17 4.13 1.62 11.04 3.44 0.82 -28.31 -6.58 1.27 1.6 -0.61 0.84 3.07 > 1618.37 > 400.2 > 2 5 10 $$$$