13651385 -OEChem-10101916043D 63 65 0 0 0 0 0 0 0999 V2000 0.9278 -2.3596 -0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -1.3903 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -0.1641 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -2.6510 -0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -1.3826 -0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 0.8942 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 2.8323 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 2.9690 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 2.6290 1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 1.4153 -1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 3.9501 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 3.0931 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 2.7926 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 3.6183 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 1.1964 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 0.3623 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.2795 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -0.9195 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -0.0024 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.1019 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -2.0836 -1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -1.1198 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.3318 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -2.2493 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3932 -2.0002 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 0.9327 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 -2.9454 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 -1.3730 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7006 0.0297 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -3.9917 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 -2.5917 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 4.0002 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 2.3501 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 3.9937 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 4.9316 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 3.8505 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 2.4283 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 2.9634 -3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 4.1184 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 2.1018 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 3.8113 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 2.5882 3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 3.3953 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 3.5583 3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 4.6527 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 1.0482 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 0.4621 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 0.9608 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 0.4959 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 2.1258 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -2.8796 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5319 -1.7696 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9761 -3.3541 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 -3.0176 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 -3.0716 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 1.9990 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 -1.9936 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 0.4251 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -4.8309 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -4.3982 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -3.5717 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1321 -1.8380 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -3.0569 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 24 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 4 53 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 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 16 2 0 0 0 0 10 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 13651385 > 1 > 1 38 12 29 40 32 28 22 41 17 42 50 14 59 25 55 13 30 56 51 9 53 52 18 19 21 10 46 43 58 33 57 8 24 44 26 39 54 6 31 48 45 23 27 35 37 16 15 11 2 47 20 49 36 4 34 3 5 7 > 34 1 -0.53 10 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.02 2 -0.57 20 0.08 21 0.44 22 0.29 23 0.29 24 0.62 25 -0.15 26 -0.15 27 -0.12 28 -0.15 29 -0.15 3 0.86 30 0.14 31 -0.3 4 -0.73 49 0.15 5 -0.71 50 0.15 53 0.37 54 0.45 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.71 62 0.15 63 0.15 7 0.14 > 8 > 10 1 1 donor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 11 12 hydrophobe 4 9 13 14 15 hydrophobe 5 3 5 6 22 23 rings 6 10 16 17 18 19 20 rings 6 22 23 25 26 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00D04DB900000001 > 111.2407 > 50.925 > 10074138 170 18337107861210847787 10674148 151 14851872691225842751 11582403 64 16303989764892961317 11763715 3 17822304478635796340 11828422 8 13531421031299612959 12422481 6 18129959921924956459 12788726 201 18198078051593985356 13140716 1 18341891866600674300 13383661 66 16516263936119073522 13583140 156 17387691601157299916 14713325 29 18341609266141662614 14747281 78 10156380805697930451 15042514 8 18335980891619960092 15338160 23 18202005425619358120 15347590 135 18192134105457829770 15475509 84 18268724968530536689 15775530 1 17844821295287975070 17980427 23 17129869563544138703 21344244 78 17913230899245703091 21756936 100 17345743076346756896 22121540 332 13756147742466398520 23845131 108 17908992006673363225 283562 15 18270384062303921374 3459 110 18412268307195748040 350125 39 18342731945113339604 3552219 110 18191600833354480556 392239 28 17846504738105906345 4058900 60 17690551992680850245 437795 70 11531624725497710345 469060 322 17748826297951884700 484985 159 17968086491589705411 5104073 3 18269257020927132810 513532 50 9408294912043961341 56638632 33 17832146391805076283 58260988 114 18187083919122679794 6009941 240 17821999926910950159 6376802 137 17846207878930750881 7288768 16 17913493428530703817 79837 15 18124598574320736760 > 606.3 12.54 5.3 1.98 21.44 1.12 0.18 -8.88 7.16 -8.61 1.2 -2.24 1.03 0.19 > 1289.622 > 340.4 > 2 5 10 $$$$