68863342 -OEChem-05052418513D 51 54 0 0 0 0 0 0 0999 V2000 -7.9533 1.6755 0.4377 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -3.1435 -0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -4.8346 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.1936 -1.2338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 0.7279 -0.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -1.4263 0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 2.0695 -0.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.9923 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 0.2844 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 2.6042 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -1.8372 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 3.3513 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -1.4327 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.1663 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 -3.1229 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -2.7225 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -3.5683 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 3.1139 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 0.2671 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 3.9567 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -0.6590 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 1.6128 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 -0.2392 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 2.0327 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 3.7118 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1589 1.1067 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 1.8625 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 2.6468 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 -2.2119 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -5.8607 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 2.9394 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 2.8636 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.8092 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 3.0432 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 4.4264 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.7433 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 -3.7987 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 4.7840 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -1.7130 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 2.3574 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6700 -0.9728 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 3.0846 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 4.3494 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 1.0209 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6261 2.4373 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -1.9345 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -1.3409 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -2.7169 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -6.8085 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -5.6581 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 -5.9477 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 18 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 68863342 > 0.8 > 1 47 12 68 14 32 7 49 25 34 4 5 33 35 37 55 27 52 3 22 53 17 13 11 20 36 56 23 16 15 28 41 64 63 43 21 50 59 8 30 65 48 2 60 24 57 58 62 42 40 29 19 44 66 51 67 54 61 45 39 18 26 6 9 46 10 31 38 > 39 1 -0.11 10 0.37 11 0.31 12 0.14 13 -0.15 14 0.62 15 -0.15 16 0.08 17 0.08 18 0.17 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.11 27 0.16 28 -0.15 29 0.28 3 -0.36 30 0.28 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.62 7 -0.62 9 0.41 > 7 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 5 9 cation 3 5 6 14 cation 6 19 21 22 23 24 26 rings 6 5 6 8 9 11 14 rings 6 7 18 20 25 27 28 rings 6 8 11 13 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041AC56E00000001 > 114.6614 > 55.997 > 10305334 12 17387391640097509866 10411042 1 17759806940322459743 11049842 53 18044676410339158828 11582403 64 17774440632443864100 11719270 70 18335420231538462309 12107183 9 18190448553964390408 12166972 35 18126285243133848921 12422481 6 17749657580256074549 12717326 120 16155142571466581449 12717326 135 15721619211000266773 12741549 16 17630034950550891338 12788726 201 17179413183065004123 12925494 130 18339358668602329144 13140716 1 18408319991042617970 13692114 37 18122060064123741887 138480 1 18191871115218747167 13955234 65 18337958896327951771 14725015 67 18339077078737472590 14739800 52 18059853957222266993 14790565 3 18338797952237882907 14910700 183 18261382313484310442 15420108 30 18337379564836753538 15664445 248 18127703625217514854 15815584 197 18267043785107781205 15927050 60 18267870651673998310 17818456 19 17613998920892842020 21033648 29 18197773508443802792 21049683 271 18190191079079832798 22182313 1 17822558418350656773 23559900 14 18261679186461296459 249999 5 18410013204662981649 3411729 13 18411134749067005648 5104073 3 18336841823159151521 5109719 28 18411989052696342459 5265222 85 17905338677696016900 532947 4 18410295817568674894 5385378 56 18410014317149714809 6371380 46 18341615979766968164 653340 110 17547288265112777128 6679774 75 17894632587063025194 67856867 119 18412265000572167581 79837 15 18048033266034499442 9777508 108 18122348153523797834 9981440 41 18263927816515251827 > 591.67 13.57 7.05 1.12 26.2 7.07 0.06 -12.68 3.44 -11.33 1.26 -1.19 -0.98 0.98 > 1280.126 > 332.9 > 2 5 10 $$$$