86472 -OEChem-04192414303D 86 87 0 1 0 0 0 0 0999 V2000 -0.0840 -1.6877 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 0.1875 -1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 2.0776 0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.7089 0.8713 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7804 -2.5931 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -2.4888 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -2.3478 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 -1.9440 -0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1513 -2.2671 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 -2.4426 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -0.5731 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -4.0851 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -1.5722 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -1.2578 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 0.5984 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 1.9610 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 3.1840 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0420 -3.0800 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 2.9794 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 -1.0888 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -0.4421 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 2.7549 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 0.0436 -1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -0.2826 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 4.4328 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 2.4963 1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -1.4220 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -0.0809 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 2.1903 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 0.9178 -2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 1.8872 2.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 3.3712 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 1.4270 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 1.8555 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.7356 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -3.4812 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -1.5263 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -3.2653 2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 -3.1480 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -1.4068 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -1.9147 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -3.2308 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -1.5365 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -2.0546 2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4211 -3.4517 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -0.3956 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 -0.5844 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -4.8968 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -4.2163 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -4.2144 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 0.4308 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.6244 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.8994 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 2.1360 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 3.3180 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 -2.9561 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1850 -4.0563 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -3.0905 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 2.1497 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 3.8670 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 3.6353 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 1.9028 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 4.3243 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 5.3140 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 4.6281 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 1.6472 2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 3.3619 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -0.7793 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -1.2990 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -2.4700 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 0.9797 -2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.2286 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -0.6880 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 1.3094 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.5393 -3.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 0.9632 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 1.9385 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 2.7450 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 1.6378 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 1.0341 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 4.3075 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 3.4970 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 3.2080 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 1.1190 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 1.9682 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9065 2.8192 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 33 1 0 0 0 0 3 33 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 15 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 29 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 34 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 M END > 86472 > 1.6 > 6 84 42 87 68 1 21 51 7 85 18 12 100 83 2 29 93 105 57 90 5 44 82 52 9 86 103 3 35 10 22 94 67 96 30 28 43 99 11 65 104 63 17 77 38 97 60 61 92 27 14 101 73 58 76 88 47 33 24 71 72 106 4 25 74 81 69 78 41 66 59 79 23 15 20 70 31 34 45 46 80 98 54 40 64 37 8 107 48 95 26 16 50 49 56 53 32 36 75 13 39 62 89 102 91 55 19 > 16 1 -0.36 10 0.14 13 -0.14 14 0.08 2 -0.23 20 -0.14 21 -0.14 23 -0.14 24 0.08 27 0.14 28 0.14 3 -0.57 30 0.14 33 0.66 34 0.06 4 0.28 > 14.8 > 7 1 1 acceptor 1 18 hydrophobe 1 25 hydrophobe 1 3 acceptor 3 29 31 32 hydrophobe 6 1 4 6 10 13 14 rings 6 13 14 20 21 23 24 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 000151C800000006 > 84.2627 > 35.551 > 11285246 1 16047066839685145703 11578080 2 17759801842116528294 12156800 1 18338216237603884440 12788726 201 18341615944631471090 131258 38 17977071623693137202 13617811 41 18187357724142725741 13726171 33 18059585646046031457 14932702 115 18057591093387795537 15297060 5 17985823727369732979 15406563 228 17969791958921518820 15420108 30 16968012243198451322 15968369 153 17631438133425336456 16112460 7 18040152890447298678 161222 10 18055099591206960677 19319366 153 18117561726580090387 20511986 3 18042117679298561501 20609170 92 18055077825199538424 20764821 26 18410854365476290201 238918 7 17626357367296651121 3052486 1 18339068303127608131 3493558 16 17610628887478467676 354706 132 18336273370614723996 4066623 53 18124588936946692877 463206 1 18194683666221444593 469060 322 17971507128725526305 5171179 24 18059001925698844785 7226269 152 18191031307689694574 > 682.1 12.38 5.51 2.34 1.63 1.37 -0.03 4.7 -5.61 -6.21 1.66 0.99 0.41 -1.79 > 1371.273 > 402.4 > 2 5 10 $$$$