3654037 -OEChem-05042408303D 53 56 0 0 0 0 0 0 0999 V2000 -3.0923 -0.3160 2.1779 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 0.8805 -0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 -2.0597 -2.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 2.5666 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -0.7046 -0.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 1.3342 1.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 1.4237 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -0.6678 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.3442 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -1.4836 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 0.1852 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 -0.9076 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3535 0.5833 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.3136 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -1.0648 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 0.0135 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 0.2741 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -1.8998 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -0.5731 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.6521 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 1.5180 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.5994 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 0.3095 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -0.5411 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 0.0944 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -1.6108 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 3.0593 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2697 -0.9768 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 -1.8278 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 3.1016 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -1.2574 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 0.3616 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -1.2746 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0801 -2.5011 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 -1.5824 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 0.3050 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 1.1732 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 0.0603 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 -1.5854 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 0.6140 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1682 2.2026 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 1.0432 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -2.7398 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -2.3097 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 2.3774 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 3.4250 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 0.7561 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 -2.2912 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 3.3840 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 -1.1430 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8850 -2.6613 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 3.4469 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 2.8006 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 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 20 44 1 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 3654037 > 0.8 > 4 85 69 20 58 67 72 60 79 106 63 82 84 51 27 107 43 45 99 78 94 24 92 35 44 96 103 15 111 89 102 76 112 109 110 68 105 34 115 48 36 97 50 39 40 104 71 88 31 10 86 59 77 73 14 61 55 74 87 49 37 93 80 70 52 62 65 22 90 33 91 16 75 2 12 108 56 113 32 81 95 57 47 23 19 83 64 66 17 1 25 114 98 101 21 38 53 18 3 13 41 100 6 28 8 42 29 9 26 54 30 7 11 5 46 > 40 1 -0.2 11 0.3 12 0.3 13 0.57 14 0.54 15 0.09 16 -0.15 17 0.12 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 0.54 22 0.44 23 0.09 24 0.1 25 -0.15 26 -0.15 27 -0.29 28 -0.15 29 -0.15 3 -0.57 30 -0.3 4 -0.57 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.8 7 -0.48 8 0.06 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 donor 6 15 16 17 18 19 20 rings 6 23 24 25 26 28 29 rings 6 5 8 9 10 11 12 rings 7 1 7 17 19 21 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0037C19500000004 > 106.8067 > 45.689 > 10 15 18337665417423999184 10930396 42 17970324101301047728 11036077 3 9367349236812345405 11315181 36 17313110760438834406 11578080 2 14978571486332291033 12166972 35 17022911180895698239 12236239 1 16515685554769967650 12516196 113 18410575106359624048 12596602 18 17458064868088033488 12730499 353 17704072889700429102 13402501 40 18412259541278727696 13533116 47 18114457847972780898 13583140 156 14346383206723673693 13782708 43 18058180427494471838 13914758 101 15285349605372915343 15183329 4 15068341206916942402 15537594 2 13254795707266375575 15685185 35 15767499894344269186 17349148 13 17458919158072981191 17980427 23 17749680610091657967 19489759 90 17821730520486093603 20511986 3 16588018052342160146 21344244 246 17979346784038763391 21365058 27 16343705469059552302 23559900 14 17822292448306078101 3009799 131 17967529078101907519 3633792 109 16370993088640256627 392239 28 18336553732904409961 4258327 124 17985830561147841012 4280585 95 18335978779277057671 4325135 7 17418375809196679967 6004065 56 18342172331869225405 6371380 46 7997970158983514062 6913067 236 18272366447335073279 7226269 152 17894631448495348811 9981440 41 17677057832744033123 > 588.68 16.2 2.72 1.57 10.68 2.28 0.15 -2.96 -0.03 -1.18 -0.18 0.2 -0.58 1.49 > 1264.226 > 323.6 > 2 5 10 $$$$