24881405 -OEChem-04232417233D 58 60 0 0 0 0 0 0 0999 V2000 7.7070 4.7379 -1.6884 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -2.9252 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8265 2.5291 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7241 2.9436 1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -1.3758 -0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 -0.5173 1.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8615 1.8817 1.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 -2.2141 -0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 -1.4268 0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 0.2141 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -0.1914 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -0.9781 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0718 0.9928 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -0.6102 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5422 0.6107 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -1.7879 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4768 1.7764 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 -2.1712 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -2.3759 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.5916 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -1.7798 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2302 0.4881 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -3.5350 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.6960 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -3.7397 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 1.6253 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -4.3193 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 1.4589 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 2.8431 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 2.5105 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3143 3.8947 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 3.7283 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 1.0141 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 0.6143 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2733 -0.5753 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3838 -1.0037 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 -1.3740 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 -1.7865 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8288 1.8044 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 1.3936 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 0.1552 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -0.1851 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7296 0.2433 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7955 -0.2096 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.3906 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -0.5241 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 -0.0025 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 0.8583 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -4.0552 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 -0.0644 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -4.3707 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -5.3815 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6794 1.2112 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2062 0.5178 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 2.9853 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8436 2.3819 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 4.8429 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0811 3.6060 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 58 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 53 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 M END > 24881405 > 1.6 > 1 8 59 4 70 65 41 72 9 52 61 3 57 28 76 87 84 53 30 12 18 17 77 55 34 89 22 68 75 11 71 90 44 24 36 50 69 2 19 74 16 92 31 81 85 46 38 32 45 63 20 66 15 43 42 26 33 29 88 60 67 64 7 78 62 13 47 82 14 79 83 54 10 21 80 35 51 91 23 40 37 56 73 25 58 5 27 49 86 6 48 39 > 40 1 -0.19 14 0.06 15 0.06 16 0.57 17 0.57 18 0.12 19 0.05 2 -0.57 20 -0.15 21 0.17 22 0.4 23 -0.15 24 -0.3 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.44 45 0.37 46 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 0.31 7 -0.39 8 -0.23 9 -0.42 > 13 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 6 8 9 21 24 rings 6 18 19 20 23 25 27 rings 6 26 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017BA8FD00000001 > 63.2163 > 45.671 > 11374522 155 18335701672034115517 11374522 174 18189622812362749892 11421887 45 18198045066779246896 11607047 141 17824252718524997698 12125137 17 18271813402441640817 12539765 74 18273497879149796670 13530399 1 18130791098068268049 13553643 46 18336260138501005101 13944108 23 18339079402378706752 14537116 161 17275101734783950736 14617042 71 18411982447521878677 14747282 540 18409165541681846348 15604295 49 18263074432985700925 15773879 343 18344143705064278177 15840311 113 18410293588291114830 16728433 110 18410010993815257157 16993427 108 8574443006115497782 19301679 30 8142097463658594358 19302320 297 18334848416877550032 2026 5 9295293842029898625 20609170 45 18339655469784041948 20691028 202 18267296715958507310 20766409 102 18200877272168858497 20771845 140 14779266384534206531 20982279 24 11887384872855938789 21585482 111 18408887377797164564 21895431 317 8430316840573069521 23569943 247 10015326640042911085 24771293 8 18334851741182633823 25242607 90 11818996292567957043 3711267 37 18202008690722879081 3918712 181 18269832168255748320 4073 2 18409164420748349971 444735 82 18412542085559519201 45270241 37 18059295358060219055 54583773 228 18341324605127991663 5718773 13 9583252647241319614 57676310 115 18189059854268676596 > 608.76 39.64 6 1.1 115.03 1.02 -0.18 61.94 -2.49 -9.26 1.55 -0.73 0.85 -3.82 > 1278.699 > 343.2 > 2 5 10 $$$$