1811797 -OEChem-05122413303D 49 51 0 0 0 0 0 0 0999 V2000 -4.6017 1.3603 0.9729 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -3.2022 0.0189 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 0.7993 2.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 2.7977 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 1.0968 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 0.8472 -0.4235 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -0.6896 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -1.2525 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 1.1902 -1.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8996 -0.5618 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 -0.1087 -2.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 -0.8543 -1.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 0.5539 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 1.1898 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.7261 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 0.5457 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -1.3702 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.7350 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -1.3977 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 1.2718 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -0.0800 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4678 1.1324 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -2.7697 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -1.5438 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 0.0171 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 2.4895 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 1.6243 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4938 1.9299 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 -1.2534 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8585 -0.6580 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 0.0617 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -0.6733 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -1.9251 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 -0.4394 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 2.1920 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 -1.2384 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 1.0612 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 -2.3591 1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 1.7934 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 1.8993 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 -0.5961 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -0.7058 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 0.5150 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6803 0.6220 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -3.5339 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 3.0124 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2338 2.3682 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 3.1201 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7649 -2.0644 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 1811797 > 1 > 2 38 16 42 31 47 45 52 40 3 25 20 50 49 10 19 5 21 27 14 46 43 28 24 48 17 12 37 11 41 29 44 18 33 13 22 1 9 4 35 15 39 32 7 36 8 23 34 30 6 51 26 > 27 1 1.45 10 0.36 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.05 19 0.17 2 -0.08 21 0.06 23 -0.11 24 0.44 25 0.57 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 45 0.15 49 0.37 5 -0.57 6 -0.85 7 -0.57 8 -0.49 9 0.36 > 9 > 8 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 2 7 19 23 24 rings 5 6 9 10 11 12 rings 6 13 14 15 16 17 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 001BA55500000002 > 36.6598 > 40.614 > 10 15 17676491653270421712 10554248 39 18410009906640308302 10595046 47 18271241621560191347 10669705 176 18411984689574130246 11135609 187 18261949657747534495 11273773 42 18272934942613182012 11315621 246 17131822201520632997 11823591 26 18335978740769915282 11973863 73 11455631867463747494 12821665 9 18342737438044227903 12838862 33 18336251436881133836 13631057 29 18129936888722411927 13673619 4 11743841361442663986 13685833 64 10231756682978143286 13690498 29 17131821089403736317 13782708 43 12103556460119467582 14123256 34 10664105550040803804 14251757 5 17202465853607384479 14528608 73 18272084976642553018 14767858 380 18272644662383763350 14856354 85 16128372697335256437 15301273 46 15140678047924729498 15461852 350 17703793652269680932 1577012 14 18201721726276440056 17093844 174 15285356236781392505 1818759 1 10087652520479546788 18927931 339 14189568620977077465 19489759 90 14923951128850444409 20567600 254 18260826012556285898 21033648 144 18260829272088486023 21033648 29 16950849081568815391 21150785 3 17632577171594081670 21859007 373 16227158203089139702 22288116 15 17346598620735949326 23081809 10 18131065987804623778 23522609 53 17631186198763585458 25269216 80 16988840605638040285 2748736 6 18408602565841978416 2838139 119 18412826872045783440 3103668 31 17981883352564115710 393628 194 18335711558864792796 4015057 19 18409165481092530243 4107672 100 15769781234241713377 4169191 19 18261114080255191292 4325135 7 18202561770239670919 437795 83 18335976480889819532 5080951 261 17095532829231700395 5104073 3 17969798379596186091 5283384 27 17967807258817428108 543368 44 18412827958825353633 5470011 282 13686303500618431752 6327066 14 18409449211433512006 9980921 7 17968655059876990524 999808 66 11887676195211463356 > 510.22 22.13 2.69 1.53 41.58 0.98 0.54 -16.87 6.59 2.56 -0.26 -4.11 -0.23 -1.24 > 1046.779 > 295.4 > 2 5 10 $$$$